FAIRMol

OHD_Leishmania_376

ID 1287

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (14)
2D structure

SMILES: C[C@H](c1ccc2c(c1)CCCC2)N(C)c1ncc2c(N)nc(N)[nH+]c2n1

Formula: C19H24N7+ | MW: 350.4500000000002

LogP: 2.0795 | TPSA: 108.08999999999999

HBA/HBD: 6/2 | RotB: 3

InChIKey: KXSXIFFPCDJUPY-LLVKDONJSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Benzene Clear highlight

Bio motif

ATP mimic pyrimidine ×2 H-bond acceptor N ×5 H-bond donor ×3 Gatekeeper aromatic Ionizable base ×2 P-gp efflux flag

Functional group

Primary amine ×2 Tertiary amine

Ring system

Benzene Pyrimidine ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.090510-
DOCK_BASE_INTER_RANK-1.146760-
DOCK_BASE_INTER_RANK-1.214760-
DOCK_BASE_INTER_RANK-1.303200-
DOCK_BASE_INTER_RANK-1.064800-
DOCK_BASE_INTER_RANK-1.085680-
DOCK_BASE_INTER_RANK-0.920544-
DOCK_BASE_INTER_RANK-0.851804-
DOCK_BASE_INTER_RANK-0.856200-
DOCK_BASE_INTER_RANK-0.900816-
DOCK_BASE_INTER_RANK-0.834551-
DOCK_BASE_INTER_RANK-0.903161-
DOCK_BASE_INTER_RANK-0.806911-
DOCK_BASE_INTER_RANK-0.812568-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK2.376776-
DOCK_FINAL_RANK3.478680-
DOCK_FINAL_RANK4.286510-
DOCK_FINAL_RANK1.693065-
DOCK_FINAL_RANK3.020242-
DOCK_FINAL_RANK3.309188-
DOCK_FINAL_RANK3.627587-
DOCK_FINAL_RANK2.561625-
DOCK_FINAL_RANK2.897957-
DOCK_FINAL_RANK2.445859-
DOCK_FINAL_RANK3.417133-
DOCK_FINAL_RANK3.621363-
DOCK_FINAL_RANK3.892023-
DOCK_FINAL_RANK4.022373-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA2831-
DOCK_IFP::A:ALA2831-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1471-
DOCK_IFP::A:ASN1471-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4101-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR451-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2831-
DOCK_IFP::A:TYR2831-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:GLN681-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL881-
DOCK_IFP::D:ARG2871-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.661583-
DOCK_MAX_CLASH_OVERLAP0.666591-
DOCK_MAX_CLASH_OVERLAP0.667030-
DOCK_MAX_CLASH_OVERLAP0.667102-
DOCK_MAX_CLASH_OVERLAP0.666626-
DOCK_MAX_CLASH_OVERLAP0.667018-
DOCK_MAX_CLASH_OVERLAP0.667103-
DOCK_MAX_CLASH_OVERLAP0.667060-
DOCK_MAX_CLASH_OVERLAP0.666611-
DOCK_MAX_CLASH_OVERLAP0.667024-
DOCK_MAX_CLASH_OVERLAP0.661464-
DOCK_MAX_CLASH_OVERLAP0.666665-
DOCK_MAX_CLASH_OVERLAP0.666624-
DOCK_MAX_CLASH_OVERLAP0.667105-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK2.353260-
DOCK_PRE_RANK3.452279-
DOCK_PRE_RANK4.259602-
DOCK_PRE_RANK1.669776-
DOCK_PRE_RANK2.980262-
DOCK_PRE_RANK3.265116-
DOCK_PRE_RANK3.587573-
DOCK_PRE_RANK2.536492-
DOCK_PRE_RANK2.867154-
DOCK_PRE_RANK2.408875-
DOCK_PRE_RANK3.389912-
DOCK_PRE_RANK3.580730-
DOCK_PRE_RANK3.869398-
DOCK_PRE_RANK3.996212-
DOCK_PRIMARY_POSE_ID1380-
DOCK_PRIMARY_POSE_ID2737-
DOCK_PRIMARY_POSE_ID4774-
DOCK_PRIMARY_POSE_ID5442-
DOCK_PRIMARY_POSE_ID6113-
DOCK_PRIMARY_POSE_ID8961-
DOCK_PRIMARY_POSE_ID9498-
DOCK_PRIMARY_POSE_ID11645-
DOCK_PRIMARY_POSE_ID12904-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE45;A:LEU94;A:MET53;A:NDP301;A:PHE56;A:THR180;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASN147;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:MET183;A:MET233;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR194;A:TYR283;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASN147;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:MET183;A:MET233;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR194;A:TYR283;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS178;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ILE45;B:MET53;B:PHE56;B:PRO88;B:SER44;B:SER86;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ILE45;B:MET53;B:PHE56;B:PRO88;B:SER44;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:ASP44;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:THR45;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA283;A:ARG22;A:ARG342;A:ARG50;A:ASN20;A:ASP44;A:ASP47;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:PHE284;A:PRO340;A:SER282;A:SER410;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSA:ALA283;A:ARG22;A:ARG342;A:ARG50;A:ASN20;A:ASP385;A:ASP44;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU382;A:PHE284;A:PRO340;A:PRO344;A:SER282;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ASN208;B:GLN68;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:GLU18;A:GLY13;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:GLU466;A:GLU467;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER464;A:THR463-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDc1ncc2cnc(NCc3ccc4c(c3)CCCC4)nc2[nH+]1-
DOCK_SCAFFOLDc1nc2nc(NCc3ccc4c(c3)CCCC4)ncc2c[nH+]1-
DOCK_SCAFFOLDc1nc2nc(NCc3ccc4c(c3)CCCC4)ncc2c[nH+]1-
DOCK_SCAFFOLDc1nc2nc(NCc3ccc4c(c3)CCCC4)ncc2c[nH+]1-
DOCK_SCAFFOLDc1nc2nc(NCc3ccc4c(c3)CCCC4)ncc2c[nH+]1-
DOCK_SCAFFOLDc1nc2nc(NCc3ccc4c(c3)CCCC4)ncc2c[nH+]1-
DOCK_SCAFFOLDc1nc2nc(NCc3ccc4c(c3)CCCC4)ncc2c[nH+]1-
DOCK_SCAFFOLDc1nc2nc(NCc3ccc4c(c3)CCCC4)ncc2c[nH+]1-
DOCK_SCAFFOLDc1nc2nc(NCc3ccc4c(c3)CCCC4)ncc2c[nH+]1-
DOCK_SCAFFOLDc1nc2nc(NCc3ccc4c(c3)CCCC4)ncc2c[nH+]1-
DOCK_SCAFFOLDc1ncc2cnc(NCc3ccc4c(c3)CCCC4)nc2[nH+]1-
DOCK_SCAFFOLDc1nc2nc(NCc3ccc4c(c3)CCCC4)ncc2c[nH+]1-
DOCK_SCAFFOLDc1nc2nc(NCc3ccc4c(c3)CCCC4)ncc2c[nH+]1-
DOCK_SCAFFOLDc1nc2nc(NCc3ccc4c(c3)CCCC4)ncc2c[nH+]1-
DOCK_SCORE-30.172400-
DOCK_SCORE-28.838500-
DOCK_SCORE-29.281500-
DOCK_SCORE-33.863400-
DOCK_SCORE-31.033600-
DOCK_SCORE-25.098800-
DOCK_SCORE-21.015900-
DOCK_SCORE-21.543900-
DOCK_SCORE-22.550300-
DOCK_SCORE-20.796900-
DOCK_SCORE-20.015800-
DOCK_SCORE-25.350400-
DOCK_SCORE-21.688700-
DOCK_SCORE-20.336000-
DOCK_SCORE_INTER-28.353200-
DOCK_SCORE_INTER-29.815800-
DOCK_SCORE_INTER-31.583900-
DOCK_SCORE_INTER-33.883100-
DOCK_SCORE_INTER-27.684800-
DOCK_SCORE_INTER-28.227800-
DOCK_SCORE_INTER-23.934200-
DOCK_SCORE_INTER-22.146900-
DOCK_SCORE_INTER-22.261200-
DOCK_SCORE_INTER-23.421200-
DOCK_SCORE_INTER-21.698300-
DOCK_SCORE_INTER-23.482200-
DOCK_SCORE_INTER-20.979700-
DOCK_SCORE_INTER-21.126800-
DOCK_SCORE_INTER_KCAL-6.772048-
DOCK_SCORE_INTER_KCAL-7.121385-
DOCK_SCORE_INTER_KCAL-7.543688-
DOCK_SCORE_INTER_KCAL-8.092843-
DOCK_SCORE_INTER_KCAL-6.612404-
DOCK_SCORE_INTER_KCAL-6.742097-
DOCK_SCORE_INTER_KCAL-5.716588-
DOCK_SCORE_INTER_KCAL-5.289698-
DOCK_SCORE_INTER_KCAL-5.316999-
DOCK_SCORE_INTER_KCAL-5.594060-
DOCK_SCORE_INTER_KCAL-5.182552-
DOCK_SCORE_INTER_KCAL-5.608630-
DOCK_SCORE_INTER_KCAL-5.010917-
DOCK_SCORE_INTER_KCAL-5.046052-
DOCK_SCORE_INTER_NORM-1.090510-
DOCK_SCORE_INTER_NORM-1.146760-
DOCK_SCORE_INTER_NORM-1.214760-
DOCK_SCORE_INTER_NORM-1.303200-
DOCK_SCORE_INTER_NORM-1.064800-
DOCK_SCORE_INTER_NORM-1.085680-
DOCK_SCORE_INTER_NORM-0.920544-
DOCK_SCORE_INTER_NORM-0.851804-
DOCK_SCORE_INTER_NORM-0.856200-
DOCK_SCORE_INTER_NORM-0.900816-
DOCK_SCORE_INTER_NORM-0.834551-
DOCK_SCORE_INTER_NORM-0.903161-
DOCK_SCORE_INTER_NORM-0.806911-
DOCK_SCORE_INTER_NORM-0.812568-
DOCK_SCORE_INTRA-1.819170-
DOCK_SCORE_INTRA0.977322-
DOCK_SCORE_INTRA2.302340-
DOCK_SCORE_INTRA0.019742-
DOCK_SCORE_INTRA-3.348770-
DOCK_SCORE_INTRA3.129010-
DOCK_SCORE_INTRA2.918280-
DOCK_SCORE_INTRA0.603040-
DOCK_SCORE_INTRA-0.289109-
DOCK_SCORE_INTRA2.624300-
DOCK_SCORE_INTRA1.682520-
DOCK_SCORE_INTRA-1.868210-
DOCK_SCORE_INTRA-0.709009-
DOCK_SCORE_INTRA0.790731-
DOCK_SCORE_INTRA_KCAL-0.434501-
DOCK_SCORE_INTRA_KCAL0.233429-
DOCK_SCORE_INTRA_KCAL0.549905-
DOCK_SCORE_INTRA_KCAL0.004715-
DOCK_SCORE_INTRA_KCAL-0.799840-
DOCK_SCORE_INTRA_KCAL0.747352-
DOCK_SCORE_INTRA_KCAL0.697020-
DOCK_SCORE_INTRA_KCAL0.144034-
DOCK_SCORE_INTRA_KCAL-0.069053-
DOCK_SCORE_INTRA_KCAL0.626804-
DOCK_SCORE_INTRA_KCAL0.401863-
DOCK_SCORE_INTRA_KCAL-0.446214-
DOCK_SCORE_INTRA_KCAL-0.169344-
DOCK_SCORE_INTRA_KCAL0.188863-
DOCK_SCORE_INTRA_NORM-0.069968-
DOCK_SCORE_INTRA_NORM0.037589-
DOCK_SCORE_INTRA_NORM0.088552-
DOCK_SCORE_INTRA_NORM0.000759-
DOCK_SCORE_INTRA_NORM-0.128799-
DOCK_SCORE_INTRA_NORM0.120346-
DOCK_SCORE_INTRA_NORM0.112242-
DOCK_SCORE_INTRA_NORM0.023194-
DOCK_SCORE_INTRA_NORM-0.011120-
DOCK_SCORE_INTRA_NORM0.100934-
DOCK_SCORE_INTRA_NORM0.064712-
DOCK_SCORE_INTRA_NORM-0.071854-
DOCK_SCORE_INTRA_NORM-0.027270-
DOCK_SCORE_INTRA_NORM0.030413-
DOCK_SCORE_KCAL-7.206557-
DOCK_SCORE_KCAL-6.887960-
DOCK_SCORE_KCAL-6.993769-
DOCK_SCORE_KCAL-8.088138-
DOCK_SCORE_KCAL-7.412251-
DOCK_SCORE_KCAL-5.994748-
DOCK_SCORE_KCAL-5.019564-
DOCK_SCORE_KCAL-5.145674-
DOCK_SCORE_KCAL-5.386049-
DOCK_SCORE_KCAL-4.967256-
DOCK_SCORE_KCAL-4.780694-
DOCK_SCORE_KCAL-6.054842-
DOCK_SCORE_KCAL-5.180259-
DOCK_SCORE_KCAL-4.857172-
DOCK_SCORE_NORM-1.160480-
DOCK_SCORE_NORM-1.109170-
DOCK_SCORE_NORM-1.126210-
DOCK_SCORE_NORM-1.302440-
DOCK_SCORE_NORM-1.193600-
DOCK_SCORE_NORM-0.965338-
DOCK_SCORE_NORM-0.808303-
DOCK_SCORE_NORM-0.828610-
DOCK_SCORE_NORM-0.867319-
DOCK_SCORE_NORM-0.799882-
DOCK_SCORE_NORM-0.769839-
DOCK_SCORE_NORM-0.975015-
DOCK_SCORE_NORM-0.834180-
DOCK_SCORE_NORM-0.782155-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H24N7+-
DOCK_SOURCE_FORMULAC19H24N7+-
DOCK_SOURCE_FORMULAC19H24N7+-
DOCK_SOURCE_FORMULAC19H24N7+-
DOCK_SOURCE_FORMULAC19H24N7+-
DOCK_SOURCE_FORMULAC19H24N7+-
DOCK_SOURCE_FORMULAC19H24N7+-
DOCK_SOURCE_FORMULAC19H24N7+-
DOCK_SOURCE_FORMULAC19H24N7+-
DOCK_SOURCE_FORMULAC19H24N7+-
DOCK_SOURCE_FORMULAC19H24N7+-
DOCK_SOURCE_FORMULAC19H24N7+-
DOCK_SOURCE_FORMULAC19H24N7+-
DOCK_SOURCE_FORMULAC19H24N7+-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP2.079500-
DOCK_SOURCE_LOGP2.079500-
DOCK_SOURCE_LOGP2.079500-
DOCK_SOURCE_LOGP2.079500-
DOCK_SOURCE_LOGP2.079500-
DOCK_SOURCE_LOGP2.079500-
DOCK_SOURCE_LOGP2.079500-
DOCK_SOURCE_LOGP2.079500-
DOCK_SOURCE_LOGP2.079500-
DOCK_SOURCE_LOGP2.079500-
DOCK_SOURCE_LOGP2.079500-
DOCK_SOURCE_LOGP2.079500-
DOCK_SOURCE_LOGP2.079500-
DOCK_SOURCE_LOGP2.079500-
DOCK_SOURCE_MW350.450000-
DOCK_SOURCE_MW350.450000-
DOCK_SOURCE_MW350.450000-
DOCK_SOURCE_MW350.450000-
DOCK_SOURCE_MW350.450000-
DOCK_SOURCE_MW350.450000-
DOCK_SOURCE_MW350.450000-
DOCK_SOURCE_MW350.450000-
DOCK_SOURCE_MW350.450000-
DOCK_SOURCE_MW350.450000-
DOCK_SOURCE_MW350.450000-
DOCK_SOURCE_MW350.450000-
DOCK_SOURCE_MW350.450000-
DOCK_SOURCE_MW350.450000-
DOCK_SOURCE_NAMEOHD_Leishmania_376-
DOCK_SOURCE_NAMEKB_Leish_36-
DOCK_SOURCE_NAMEOHD_Leishmania_376-
DOCK_SOURCE_NAMEOHD_Leishmania_376-
DOCK_SOURCE_NAMEKB_Leish_36-
DOCK_SOURCE_NAMEOHD_Leishmania_376-
DOCK_SOURCE_NAMEOHD_Leishmania_376-
DOCK_SOURCE_NAMEOHD_Leishmania_376-
DOCK_SOURCE_NAMEKB_Leish_36-
DOCK_SOURCE_NAMEOHD_Leishmania_376-
DOCK_SOURCE_NAMEOHD_Leishmania_376-
DOCK_SOURCE_NAMEKB_Leish_36-
DOCK_SOURCE_NAMEKB_Leish_36-
DOCK_SOURCE_NAMEOHD_Leishmania_376-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA108.090000-
DOCK_SOURCE_TPSA108.090000-
DOCK_SOURCE_TPSA108.090000-
DOCK_SOURCE_TPSA108.090000-
DOCK_SOURCE_TPSA108.090000-
DOCK_SOURCE_TPSA108.090000-
DOCK_SOURCE_TPSA108.090000-
DOCK_SOURCE_TPSA108.090000-
DOCK_SOURCE_TPSA108.090000-
DOCK_SOURCE_TPSA108.090000-
DOCK_SOURCE_TPSA108.090000-
DOCK_SOURCE_TPSA108.090000-
DOCK_SOURCE_TPSA108.090000-
DOCK_SOURCE_TPSA108.090000-
DOCK_STRAIN_DELTA18.879617-
DOCK_STRAIN_DELTA21.057330-
DOCK_STRAIN_DELTA21.421721-
DOCK_STRAIN_DELTA18.700630-
DOCK_STRAIN_DELTA29.567105-
DOCK_STRAIN_DELTA31.770487-
DOCK_STRAIN_DELTA29.586331-
DOCK_STRAIN_DELTA20.121764-
DOCK_STRAIN_DELTA24.077526-
DOCK_STRAIN_DELTA27.870414-
DOCK_STRAIN_DELTA21.644277-
DOCK_STRAIN_DELTA29.927143-
DOCK_STRAIN_DELTA18.167948-
DOCK_STRAIN_DELTA20.882582-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT03-
DOCK_TARGETT05-
DOCK_TARGETT05-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT09-
DOCK_TARGETT10-
DOCK_TARGETT14-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT18-
DOCK_TARGETT18-
DOCK_TARGETT20-
DOCK_TARGETT20-
EXACT_MASS350.20877018809Da
FORMULAC19H24N7+-
HBA6-
HBD2-
LOGP2.0795-
MOL_WEIGHT350.4500000000002g/mol
QED_SCORE0.7485349169439725-
ROTATABLE_BONDS3-
TPSA108.08999999999999A^2

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T08 T08 selection_import_t08 1
native pose available
 1.6930652387964553 -33.8634 16 0.84 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.37677582883771 -30.1724 13 0.65 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.44585948723262 -20.7969 8 0.62 - Best pose
T14 T14 selection_import_t14 2
native pose available
 2.5616248823522323 -21.5439 9 0.60 - Best pose
T09 T09 selection_import_t09 2
native pose available
 3.0202415484740994 -31.0336 13 0.62 - Best pose
T18 T18 selection_import_t18 2
native pose available
 3.4171330511542393 -20.0158 8 0.62 - Best pose
T05 T05 selection_import_t05 2
native pose available
 3.4786804256067114 -28.8385 14 0.82 - Best pose
T10 T10 selection_import_t10 1
native pose available
 3.6275869878240954 -21.0159 12 0.71 - Best pose
T20 T20 selection_import_t20 2
native pose available
 3.89202282370617 -21.6887 5 0.62 - Best pose
T08 — T08 1 poses · report selection_import_t08
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
33 1.6930652387964553 -1.3032 -33.8634 6 17 16 0.84 0.67 0.60 0.60 - no geometry warning; 14 clashes; 1 protein clash; 4 cofactor-context clashes Open pose
T03 — T03 1 poses · report selection_import_t03
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
25 2.37677582883771 -1.09051 -30.1724 6 17 13 0.65 0.71 0.80 0.80 - no geometry warning; 15 clashes; 1 protein clash Open pose
T15 — T15 1 poses · report selection_import_t15
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
12 2.44585948723262 -0.900816 -20.7969 5 15 8 0.62 - - - - no geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 27.9 Open pose
T14 — T14 2 poses · report selection_import_t14
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
35 2.5616248823522323 -0.851804 -21.5439 6 20 9 0.60 0.17 0.20 0.20 - no geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 20.1 Open pose
153 2.897957358189819 -0.8562 -22.5503 4 19 10 0.67 0.17 0.20 0.20 - no geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 24.1 Open pose
T09 — T09 2 poses · report selection_import_t09
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
111 3.0202415484740994 -1.0648 -31.0336 6 17 13 0.62 0.00 0.00 0.00 - no geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 29.6 Open pose
24 3.3091876015919386 -1.08568 -25.0988 6 16 12 0.57 0.00 0.00 0.00 - no geometry warning; 14 clashes; 2 protein clashes; high strain Δ 31.8 Open pose
T18 — T18 2 poses · report selection_import_t18
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
19 3.4171330511542393 -0.834551 -20.0158 4 11 8 0.62 - - - - no geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 21.6 Open pose
124 3.6213626191011485 -0.903161 -25.3504 6 14 9 0.69 - - - - no geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 29.9 Open pose
T05 — T05 2 poses · report selection_import_t05
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
95 3.4786804256067114 -1.14676 -28.8385 7 19 14 0.82 0.71 0.67 0.80 - no geometry warning; 15 clashes; 2 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 21.1 Open pose
27 4.286510035161286 -1.21476 -29.2815 7 19 14 0.82 0.71 0.67 0.80 - no geometry warning; 16 clashes; 3 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 21.4 Open pose
T10 — T10 1 poses · report selection_import_t10
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
17 3.6275869878240954 -0.920544 -21.0159 12 15 12 0.71 0.62 0.64 0.64 - no geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 29.6 Open pose
T20 — T20 2 poses · report selection_import_t20
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
148 3.89202282370617 -0.806911 -21.6887 5 10 5 0.62 0.50 1.00 1.00 - no geometry warning; 15 clashes; 2 protein clashes Open pose
25 4.022373065804421 -0.812568 -20.336 5 10 6 0.75 0.50 1.00 1.00 - no geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 20.9 Open pose
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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