FAIRMol

NMT-TY0617

ID 621

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (11)
2D structure

SMILES: CC(C)CCSc1nc(=O)c(NS(=O)(=O)c2ccc(N)cc2)c(N)[nH]1

Formula: C15H21N5O3S2 | MW: 383.4990000000002

LogP: 1.8733 | TPSA: 143.96

HBA/HBD: 7/4 | RotB: 7

InChIKey: PDNAAFNIYCKCGZ-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×4 Gatekeeper aromatic Ionizable base ×2

Functional group

Primary amine ×2 Sulfonamide Sulfide

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.086890-
DOCK_BASE_INTER_RANK-1.142730-
DOCK_BASE_INTER_RANK-1.216640-
DOCK_BASE_INTER_RANK-1.038190-
DOCK_BASE_INTER_RANK-1.079190-
DOCK_BASE_INTER_RANK-1.104740-
DOCK_BASE_INTER_RANK-0.943430-
DOCK_BASE_INTER_RANK-0.901581-
DOCK_BASE_INTER_RANK-0.876880-
DOCK_BASE_INTER_RANK-0.785608-
DOCK_BASE_INTER_RANK-1.233610-
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_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK3.929946-
DOCK_FINAL_RANK3.727914-
DOCK_FINAL_RANK3.570241-
DOCK_FINAL_RANK1.809182-
DOCK_FINAL_RANK3.010110-
DOCK_FINAL_RANK2.986935-
DOCK_FINAL_RANK2.209041-
DOCK_FINAL_RANK1.724914-
DOCK_FINAL_RANK1.827775-
DOCK_FINAL_RANK1.961022-
DOCK_FINAL_RANK4.639487-
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_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:ALA101-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA3651-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA481-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG4721-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP3301-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1821-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU311-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR451-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL3661-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE1821-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS2161-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
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_OVERLAP0.661211-
DOCK_MAX_CLASH_OVERLAP0.661273-
DOCK_MAX_CLASH_OVERLAP0.671251-
DOCK_MAX_CLASH_OVERLAP0.650135-
DOCK_MAX_CLASH_OVERLAP0.661068-
DOCK_MAX_CLASH_OVERLAP0.650088-
DOCK_MAX_CLASH_OVERLAP0.661121-
DOCK_MAX_CLASH_OVERLAP0.653076-
DOCK_MAX_CLASH_OVERLAP0.635638-
DOCK_MAX_CLASH_OVERLAP0.667514-
DOCK_MAX_CLASH_OVERLAP0.660931-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.896639-
DOCK_PRE_RANK3.681083-
DOCK_PRE_RANK3.529572-
DOCK_PRE_RANK1.749824-
DOCK_PRE_RANK2.949029-
DOCK_PRE_RANK2.928253-
DOCK_PRE_RANK2.151416-
DOCK_PRE_RANK1.680450-
DOCK_PRE_RANK1.771188-
DOCK_PRE_RANK1.922094-
DOCK_PRE_RANK4.591337-
DOCK_PRIMARY_POSE_ID374-
DOCK_PRIMARY_POSE_ID1035-
DOCK_PRIMARY_POSE_ID1705-
DOCK_PRIMARY_POSE_ID5704-
DOCK_PRIMARY_POSE_ID7078-
DOCK_PRIMARY_POSE_ID7716-
DOCK_PRIMARY_POSE_ID9907-
DOCK_PRIMARY_POSE_ID11187-
DOCK_PRIMARY_POSE_ID11845-
DOCK_PRIMARY_POSE_ID13216-
DOCK_PRIMARY_POSE_ID14531-
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_t01-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:GLY117;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:GLN36;A:GLU31;A:GLY117;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE182;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:SER44;A:SER86;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE182;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:TRP47;B:VAL156;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ASN208;B:GLY214;B:GLY215;B:GLY246;B:LYS211;B:LYS216;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:TYR210-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ALA365;A:ARG287;A:ARG331;A:ASP330;A:GLY197;A:GLY286;A:ILE199;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER200;A:SER364;A:VAL366-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;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:ARG472;A:ASN402;A:GLU467;A:LEU399;A:MET393;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER470;A:THR397-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA48;A:ALA70;A:ASP68;A:GLN42;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LEU31;A:LEU39;A:LYS26;A:SER22;A:SER27;A:SER28;A:THR44;A:THR45;A:THR69-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-27.662000-
DOCK_SCORE-29.555300-
DOCK_SCORE-27.520100-
DOCK_SCORE-26.674000-
DOCK_SCORE-27.916100-
DOCK_SCORE-20.769900-
DOCK_SCORE-22.257300-
DOCK_SCORE-22.263000-
DOCK_SCORE-20.500100-
DOCK_SCORE-20.263000-
DOCK_SCORE-31.546100-
DOCK_SCORE_INTER-27.172100-
DOCK_SCORE_INTER-28.568100-
DOCK_SCORE_INTER-30.416000-
DOCK_SCORE_INTER-25.954700-
DOCK_SCORE_INTER-26.979800-
DOCK_SCORE_INTER-27.618400-
DOCK_SCORE_INTER-23.585700-
DOCK_SCORE_INTER-22.539500-
DOCK_SCORE_INTER-21.922000-
DOCK_SCORE_INTER-19.640200-
DOCK_SCORE_INTER-30.840200-
DOCK_SCORE_INTER_KCAL-6.489947-
DOCK_SCORE_INTER_KCAL-6.823376-
DOCK_SCORE_INTER_KCAL-7.264740-
DOCK_SCORE_INTER_KCAL-6.199176-
DOCK_SCORE_INTER_KCAL-6.444017-
DOCK_SCORE_INTER_KCAL-6.596544-
DOCK_SCORE_INTER_KCAL-5.633350-
DOCK_SCORE_INTER_KCAL-5.383469-
DOCK_SCORE_INTER_KCAL-5.235982-
DOCK_SCORE_INTER_KCAL-4.690983-
DOCK_SCORE_INTER_KCAL-7.366058-
DOCK_SCORE_INTER_NORM-1.086890-
DOCK_SCORE_INTER_NORM-1.142730-
DOCK_SCORE_INTER_NORM-1.216640-
DOCK_SCORE_INTER_NORM-1.038190-
DOCK_SCORE_INTER_NORM-1.079190-
DOCK_SCORE_INTER_NORM-1.104740-
DOCK_SCORE_INTER_NORM-0.943430-
DOCK_SCORE_INTER_NORM-0.901581-
DOCK_SCORE_INTER_NORM-0.876880-
DOCK_SCORE_INTER_NORM-0.785608-
DOCK_SCORE_INTER_NORM-1.233610-
DOCK_SCORE_INTRA-0.489883-
DOCK_SCORE_INTRA-0.987146-
DOCK_SCORE_INTRA2.895940-
DOCK_SCORE_INTRA-0.719278-
DOCK_SCORE_INTRA-0.936365-
DOCK_SCORE_INTRA6.848510-
DOCK_SCORE_INTRA1.328450-
DOCK_SCORE_INTRA0.276533-
DOCK_SCORE_INTRA1.421930-
DOCK_SCORE_INTRA-0.622833-
DOCK_SCORE_INTRA-0.705855-
DOCK_SCORE_INTRA_KCAL-0.117007-
DOCK_SCORE_INTRA_KCAL-0.235776-
DOCK_SCORE_INTRA_KCAL0.691684-
DOCK_SCORE_INTRA_KCAL-0.171797-
DOCK_SCORE_INTRA_KCAL-0.223647-
DOCK_SCORE_INTRA_KCAL1.635739-
DOCK_SCORE_INTRA_KCAL0.317295-
DOCK_SCORE_INTRA_KCAL0.066049-
DOCK_SCORE_INTRA_KCAL0.339622-
DOCK_SCORE_INTRA_KCAL-0.148761-
DOCK_SCORE_INTRA_KCAL-0.168591-
DOCK_SCORE_INTRA_NORM-0.019595-
DOCK_SCORE_INTRA_NORM-0.039486-
DOCK_SCORE_INTRA_NORM0.115837-
DOCK_SCORE_INTRA_NORM-0.028771-
DOCK_SCORE_INTRA_NORM-0.037455-
DOCK_SCORE_INTRA_NORM0.273941-
DOCK_SCORE_INTRA_NORM0.053138-
DOCK_SCORE_INTRA_NORM0.011061-
DOCK_SCORE_INTRA_NORM0.056877-
DOCK_SCORE_INTRA_NORM-0.024913-
DOCK_SCORE_INTRA_NORM-0.028234-
DOCK_SCORE_KCAL-6.606958-
DOCK_SCORE_KCAL-7.059165-
DOCK_SCORE_KCAL-6.573066-
DOCK_SCORE_KCAL-6.370978-
DOCK_SCORE_KCAL-6.667649-
DOCK_SCORE_KCAL-4.960808-
DOCK_SCORE_KCAL-5.316067-
DOCK_SCORE_KCAL-5.317428-
DOCK_SCORE_KCAL-4.896367-
DOCK_SCORE_KCAL-4.839736-
DOCK_SCORE_KCAL-7.534660-
DOCK_SCORE_NORM-1.106480-
DOCK_SCORE_NORM-1.182210-
DOCK_SCORE_NORM-1.100800-
DOCK_SCORE_NORM-1.066960-
DOCK_SCORE_NORM-1.116650-
DOCK_SCORE_NORM-0.830796-
DOCK_SCORE_NORM-0.890292-
DOCK_SCORE_NORM-0.890520-
DOCK_SCORE_NORM-0.820002-
DOCK_SCORE_NORM-0.810521-
DOCK_SCORE_NORM-1.261840-
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_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_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_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_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_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC15H21N5O3S2-
DOCK_SOURCE_FORMULAC15H21N5O3S2-
DOCK_SOURCE_FORMULAC15H21N5O3S2-
DOCK_SOURCE_FORMULAC15H21N5O3S2-
DOCK_SOURCE_FORMULAC15H21N5O3S2-
DOCK_SOURCE_FORMULAC15H21N5O3S2-
DOCK_SOURCE_FORMULAC15H21N5O3S2-
DOCK_SOURCE_FORMULAC15H21N5O3S2-
DOCK_SOURCE_FORMULAC15H21N5O3S2-
DOCK_SOURCE_FORMULAC15H21N5O3S2-
DOCK_SOURCE_FORMULAC15H21N5O3S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP1.873300-
DOCK_SOURCE_LOGP1.873300-
DOCK_SOURCE_LOGP2.115970-
DOCK_SOURCE_LOGP1.873300-
DOCK_SOURCE_LOGP2.115970-
DOCK_SOURCE_LOGP1.873300-
DOCK_SOURCE_LOGP2.115970-
DOCK_SOURCE_LOGP1.873300-
DOCK_SOURCE_LOGP1.873300-
DOCK_SOURCE_LOGP2.285600-
DOCK_SOURCE_LOGP2.115970-
DOCK_SOURCE_MW383.499000-
DOCK_SOURCE_MW383.499000-
DOCK_SOURCE_MW383.499000-
DOCK_SOURCE_MW383.499000-
DOCK_SOURCE_MW383.499000-
DOCK_SOURCE_MW383.499000-
DOCK_SOURCE_MW383.499000-
DOCK_SOURCE_MW383.499000-
DOCK_SOURCE_MW383.499000-
DOCK_SOURCE_MW383.499000-
DOCK_SOURCE_MW383.499000-
DOCK_SOURCE_NAMENMT-TY0617-
DOCK_SOURCE_NAMENMT-TY0617-
DOCK_SOURCE_NAMENMT-TY0617-
DOCK_SOURCE_NAMENMT-TY0617-
DOCK_SOURCE_NAMENMT-TY0617-
DOCK_SOURCE_NAMENMT-TY0617-
DOCK_SOURCE_NAMENMT-TY0617-
DOCK_SOURCE_NAMENMT-TY0617-
DOCK_SOURCE_NAMENMT-TY0617-
DOCK_SOURCE_NAMENMT-TY0617-
DOCK_SOURCE_NAMENMT-TY0617-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA144.950000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA144.950000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA144.950000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA144.220000-
DOCK_SOURCE_TPSA144.950000-
DOCK_STRAIN_DELTA25.667452-
DOCK_STRAIN_DELTA33.193749-
DOCK_STRAIN_DELTA29.946981-
DOCK_STRAIN_DELTA39.175183-
DOCK_STRAIN_DELTA39.950479-
DOCK_STRAIN_DELTA38.868533-
DOCK_STRAIN_DELTA38.385774-
DOCK_STRAIN_DELTA31.975993-
DOCK_STRAIN_DELTA37.907582-
DOCK_STRAIN_DELTA28.980052-
DOCK_STRAIN_DELTA33.857748-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT15-
DOCK_TARGETT17-
DOCK_TARGETT18-
DOCK_TARGETT20-
DOCK_TARGETT22-
EXACT_MASS383.108581532Da
FORMULAC15H21N5O3S2-
HBA7-
HBD4-
LOGP1.8733-
MOL_WEIGHT383.4990000000002g/mol
QED_SCORE0.3243953344134891-
ROTATABLE_BONDS7-
TPSA143.96A^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
T17 T17 selection_import_t17 1
native pose available
 1.7249137428922938 -22.263 9 0.75 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.809182081658353 -26.674 9 0.43 - Best pose
T18 T18 selection_import_t18 1
native pose available
 1.8277746562049761 -20.5001 9 0.69 - Best pose
T20 T20 selection_import_t20 1
native pose available
 1.961022032368949 -20.263 8 1.00 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.209040597808635 -22.2573 8 0.62 - Best pose
T12 T12 selection_import_t12 1
native pose available
 2.986935320621601 -20.7699 14 0.88 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.0101097359021955 -27.9161 13 0.72 - Best pose
T03 T03 selection_import_t03 1
native pose available
 3.5702407818916346 -27.5201 11 0.55 - Best pose
T02 T02 selection_import_t02 1
native pose available
 3.7279142422459457 -29.5553 12 0.57 - Best pose
T01 T01 selection_import_t01 1
native pose available
 3.9299461621474685 -27.662 13 0.62 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.639486943021943 -31.5461 11 0.52 - Best pose
T17 — T17 1 poses · report selection_import_t17
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
344 1.7249137428922938 -0.901581 -22.263 7 16 9 0.75 1.00 1.00 1.00 - no geometry warning; 7 clashes; 1 protein clash; high strain Δ 32.0 Open pose
T09 — T09 1 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
286 1.809182081658353 -1.03819 -26.674 10 13 9 0.43 0.00 0.17 0.17 - no geometry warning; 9 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 39.2 Open pose
T18 — T18 1 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
324 1.8277746562049761 -0.87688 -20.5001 5 13 9 0.69 - - - - no geometry warning; 8 clashes; 1 protein clash; high strain Δ 37.9 Open pose
T20 — T20 1 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
337 1.961022032368949 -0.785608 -20.263 9 12 8 1.00 0.50 1.00 1.00 - no geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 29.0 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
421 2.209040597808635 -0.94343 -22.2573 11 14 8 0.62 - - - - no geometry warning; 7 clashes; 1 protein clash; high strain Δ 38.4 Open pose
T12 — T12 1 poses · report selection_import_t12
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
264 2.986935320621601 -1.10474 -20.7699 11 15 14 0.88 0.58 0.50 0.50 - no geometry warning; 8 clashes; 2 protein clashes; high strain Δ 38.9 Open pose
T11 — T11 1 poses · report selection_import_t11
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
304 3.0101097359021955 -1.07919 -27.9161 6 18 13 0.72 0.20 0.20 0.25 - no geometry warning; 8 clashes; 2 protein clashes; high strain Δ 40.0 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
350 3.5702407818916346 -1.21664 -27.5201 11 17 11 0.55 0.57 0.80 0.80 - no geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 29.9 Open pose
T02 — T02 1 poses · report selection_import_t02
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
357 3.7279142422459457 -1.14273 -29.5553 8 16 12 0.57 0.60 0.80 0.80 - no geometry warning; 7 clashes; 3 protein clashes; high strain Δ 33.2 Open pose
T01 — T01 1 poses · report selection_import_t01
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
374 3.9299461621474685 -1.08689 -27.662 8 17 13 0.62 0.60 0.80 0.80 - no geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 25.7 Open pose
T22 — T22 1 poses · report selection_import_t22
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
293 4.639486943021943 -1.23361 -31.5461 16 21 11 0.52 0.40 0.45 0.45 - no geometry warning; 8 clashes; 2 protein clashes; high strain Δ 33.9 Open pose
Loading PharmaFP-250 analysis…

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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