FAIRMol

KB_chagas_164

ID 702

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (9)
2D structure

SMILES: CN(Cc1cc2ccccc2s1)c1ncc2c(N)nc(N)[nH+]c2n1

Formula: C16H16N7S+ | MW: 338.4200000000001

LogP: 1.8544 | TPSA: 108.08999999999999

HBA/HBD: 7/2 | RotB: 3

InChIKey: IHKGQGZPMBQGEH-UHFFFAOYSA-O

Recognized patterns

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.122300-
DOCK_BASE_INTER_RANK-1.122360-
DOCK_BASE_INTER_RANK-1.459860-
DOCK_BASE_INTER_RANK-1.096600-
DOCK_BASE_INTER_RANK-1.344060-
DOCK_BASE_INTER_RANK-1.077860-
DOCK_BASE_INTER_RANK-0.998031-
DOCK_BASE_INTER_RANK-0.985905-
DOCK_BASE_INTER_RANK-0.881920-
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_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK0.729766-
DOCK_FINAL_RANK0.762000-
DOCK_FINAL_RANK0.800709-
DOCK_FINAL_RANK1.947716-
DOCK_FINAL_RANK1.465631-
DOCK_FINAL_RANK1.988954-
DOCK_FINAL_RANK3.761259-
DOCK_FINAL_RANK2.619897-
DOCK_FINAL_RANK4.198273-
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_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:ALA151-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1611-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE551-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1781-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:SER441-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
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_MAX_CLASH_OVERLAP0.661492-
DOCK_MAX_CLASH_OVERLAP0.661361-
DOCK_MAX_CLASH_OVERLAP0.666661-
DOCK_MAX_CLASH_OVERLAP0.666550-
DOCK_MAX_CLASH_OVERLAP0.666608-
DOCK_MAX_CLASH_OVERLAP0.666581-
DOCK_MAX_CLASH_OVERLAP0.661466-
DOCK_MAX_CLASH_OVERLAP0.661412-
DOCK_MAX_CLASH_OVERLAP0.666603-
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_RANK0.708429-
DOCK_PRE_RANK0.733570-
DOCK_PRE_RANK0.777592-
DOCK_PRE_RANK1.909613-
DOCK_PRE_RANK1.443579-
DOCK_PRE_RANK1.971052-
DOCK_PRE_RANK3.736078-
DOCK_PRE_RANK2.590100-
DOCK_PRE_RANK4.178646-
DOCK_PRIMARY_POSE_ID851-
DOCK_PRIMARY_POSE_ID1521-
DOCK_PRIMARY_POSE_ID2834-
DOCK_PRIMARY_POSE_ID3542-
DOCK_PRIMARY_POSE_ID4917-
DOCK_PRIMARY_POSE_ID5560-
DOCK_PRIMARY_POSE_ID6193-
DOCK_PRIMARY_POSE_ID11686-
DOCK_PRIMARY_POSE_ID13066-
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_t02-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ASP52;A:ILE45;A:LYS57;A:MET53;A:NDP301;A:PHE55;A:PHE56;A:PHE91;A:THR180;A:THR54;A:TYR162;A:TYR178;A:VAL156;A:VAL30;A:VAL31-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LYS198;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG59;A:ASP54;A:GLN56;A:GLY161;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS178;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TYR174;A:VAL164;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ILE45;B:MET53;B:PHE56;B:SER44;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:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:TYR49-
DOCK_RESIDUE_CONTACTSA:GLU18;A:GLY13;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:TRP21;A:TYR110-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDc1ccc2sc(CNc3ncc4cnc[nH+]c4n3)cc2c1-
DOCK_SCAFFOLDc1ccc2sc(CNc3ncc4cnc[nH+]c4n3)cc2c1-
DOCK_SCAFFOLDc1ccc2sc(CNc3ncc4c[nH+]cnc4n3)cc2c1-
DOCK_SCAFFOLDc1ccc2sc(CNc3ncc4c[nH+]cnc4n3)cc2c1-
DOCK_SCAFFOLDc1ccc2sc(CNc3ncc4c[nH+]cnc4n3)cc2c1-
DOCK_SCAFFOLDc1ccc2sc(CNc3ncc4c[nH+]cnc4n3)cc2c1-
DOCK_SCAFFOLDc1ccc2sc(CNc3ncc4cnc[nH+]c4n3)cc2c1-
DOCK_SCAFFOLDc1ccc2sc(CNc3ncc4cnc[nH+]c4n3)cc2c1-
DOCK_SCAFFOLDc1ccc2sc(CNc3ncc4c[nH+]cnc4n3)cc2c1-
DOCK_SCORE-25.462300-
DOCK_SCORE-21.923100-
DOCK_SCORE-34.176200-
DOCK_SCORE-22.080400-
DOCK_SCORE-32.047000-
DOCK_SCORE-25.652900-
DOCK_SCORE-20.135600-
DOCK_SCORE-19.201000-
DOCK_SCORE-20.645300-
DOCK_SCORE_INTER-26.935300-
DOCK_SCORE_INTER-26.936600-
DOCK_SCORE_INTER-35.036600-
DOCK_SCORE_INTER-26.318500-
DOCK_SCORE_INTER-32.257300-
DOCK_SCORE_INTER-25.868600-
DOCK_SCORE_INTER-23.952700-
DOCK_SCORE_INTER-23.661700-
DOCK_SCORE_INTER-21.166100-
DOCK_SCORE_INTER_KCAL-6.433389-
DOCK_SCORE_INTER_KCAL-6.433699-
DOCK_SCORE_INTER_KCAL-8.368352-
DOCK_SCORE_INTER_KCAL-6.286068-
DOCK_SCORE_INTER_KCAL-7.704527-
DOCK_SCORE_INTER_KCAL-6.178612-
DOCK_SCORE_INTER_KCAL-5.721007-
DOCK_SCORE_INTER_KCAL-5.651502-
DOCK_SCORE_INTER_KCAL-5.055438-
DOCK_SCORE_INTER_NORM-1.122300-
DOCK_SCORE_INTER_NORM-1.122360-
DOCK_SCORE_INTER_NORM-1.459860-
DOCK_SCORE_INTER_NORM-1.096600-
DOCK_SCORE_INTER_NORM-1.344060-
DOCK_SCORE_INTER_NORM-1.077860-
DOCK_SCORE_INTER_NORM-0.998031-
DOCK_SCORE_INTER_NORM-0.985905-
DOCK_SCORE_INTER_NORM-0.881920-
DOCK_SCORE_INTRA1.472970-
DOCK_SCORE_INTRA5.013410-
DOCK_SCORE_INTRA0.860466-
DOCK_SCORE_INTRA4.193990-
DOCK_SCORE_INTRA0.210333-
DOCK_SCORE_INTRA0.215684-
DOCK_SCORE_INTRA3.817120-
DOCK_SCORE_INTRA4.460720-
DOCK_SCORE_INTRA0.520789-
DOCK_SCORE_INTRA_KCAL0.351813-
DOCK_SCORE_INTRA_KCAL1.197433-
DOCK_SCORE_INTRA_KCAL0.205519-
DOCK_SCORE_INTRA_KCAL1.001718-
DOCK_SCORE_INTRA_KCAL0.050237-
DOCK_SCORE_INTRA_KCAL0.051515-
DOCK_SCORE_INTRA_KCAL0.911704-
DOCK_SCORE_INTRA_KCAL1.065425-
DOCK_SCORE_INTRA_KCAL0.124388-
DOCK_SCORE_INTRA_NORM0.061374-
DOCK_SCORE_INTRA_NORM0.208892-
DOCK_SCORE_INTRA_NORM0.035853-
DOCK_SCORE_INTRA_NORM0.174750-
DOCK_SCORE_INTRA_NORM0.008764-
DOCK_SCORE_INTRA_NORM0.008987-
DOCK_SCORE_INTRA_NORM0.159046-
DOCK_SCORE_INTRA_NORM0.185863-
DOCK_SCORE_INTRA_NORM0.021700-
DOCK_SCORE_KCAL-6.081569-
DOCK_SCORE_KCAL-5.236245-
DOCK_SCORE_KCAL-8.162849-
DOCK_SCORE_KCAL-5.273815-
DOCK_SCORE_KCAL-7.654298-
DOCK_SCORE_KCAL-6.127093-
DOCK_SCORE_KCAL-4.809308-
DOCK_SCORE_KCAL-4.586082-
DOCK_SCORE_KCAL-4.931047-
DOCK_SCORE_NORM-1.060930-
DOCK_SCORE_NORM-0.913464-
DOCK_SCORE_NORM-1.424010-
DOCK_SCORE_NORM-0.920018-
DOCK_SCORE_NORM-1.335290-
DOCK_SCORE_NORM-1.068870-
DOCK_SCORE_NORM-0.838985-
DOCK_SCORE_NORM-0.800041-
DOCK_SCORE_NORM-0.860220-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.044035-
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_NORM0.001835-
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_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_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_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_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_FILET10_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_FORMULAC16H16N7S+-
DOCK_SOURCE_FORMULAC16H16N7S+-
DOCK_SOURCE_FORMULAC16H16N7S+-
DOCK_SOURCE_FORMULAC16H16N7S+-
DOCK_SOURCE_FORMULAC16H16N7S+-
DOCK_SOURCE_FORMULAC16H16N7S+-
DOCK_SOURCE_FORMULAC16H16N7S+-
DOCK_SOURCE_FORMULAC16H16N7S+-
DOCK_SOURCE_FORMULAC16H16N7S+-
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_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_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP1.854400-
DOCK_SOURCE_LOGP1.854400-
DOCK_SOURCE_LOGP1.854400-
DOCK_SOURCE_LOGP1.854400-
DOCK_SOURCE_LOGP1.854400-
DOCK_SOURCE_LOGP1.854400-
DOCK_SOURCE_LOGP1.854400-
DOCK_SOURCE_LOGP1.854400-
DOCK_SOURCE_LOGP1.854400-
DOCK_SOURCE_MW338.420000-
DOCK_SOURCE_MW338.420000-
DOCK_SOURCE_MW338.420000-
DOCK_SOURCE_MW338.420000-
DOCK_SOURCE_MW338.420000-
DOCK_SOURCE_MW338.420000-
DOCK_SOURCE_MW338.420000-
DOCK_SOURCE_MW338.420000-
DOCK_SOURCE_MW338.420000-
DOCK_SOURCE_NAMEKB_chagas_164-
DOCK_SOURCE_NAMEKB_chagas_164-
DOCK_SOURCE_NAMEKB_chagas_164-
DOCK_SOURCE_NAMEKB_chagas_164-
DOCK_SOURCE_NAMEKB_chagas_164-
DOCK_SOURCE_NAMEKB_chagas_164-
DOCK_SOURCE_NAMEKB_chagas_164-
DOCK_SOURCE_NAMEKB_chagas_164-
DOCK_SOURCE_NAMEKB_chagas_164-
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_STRAIN_DELTA17.101760-
DOCK_STRAIN_DELTA22.488312-
DOCK_STRAIN_DELTA18.562670-
DOCK_STRAIN_DELTA28.513363-
DOCK_STRAIN_DELTA17.699326-
DOCK_STRAIN_DELTA13.994353-
DOCK_STRAIN_DELTA20.157962-
DOCK_STRAIN_DELTA23.413909-
DOCK_STRAIN_DELTA15.607416-
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_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT05-
DOCK_TARGETT06-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT10-
DOCK_TARGETT18-
DOCK_TARGETT20-
EXACT_MASS338.11824093209003Da
FORMULAC16H16N7S+-
HBA7-
HBD2-
LOGP1.8544-
MOL_WEIGHT338.4200000000001g/mol
QED_SCORE0.5900600213288766-
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
T02 T02 selection_import_t02 1
native pose available
 0.7297662232967618 -25.4623 17 0.81 - Best pose
T03 T03 selection_import_t03 1
native pose available
 0.7619998499724264 -21.9231 14 0.70 - Best pose
T05 T05 selection_import_t05 1
native pose available
 0.8007085204419594 -34.1762 13 0.76 - Best pose
T08 T08 selection_import_t08 1
native pose available
 1.465631046449186 -32.047 14 0.74 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.9477162826235883 -22.0804 14 0.67 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.9889542389045647 -25.6529 10 0.48 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.619897110181579 -19.201 7 0.54 - Best pose
T10 T10 selection_import_t10 1
native pose available
 3.761259210392481 -20.1356 12 0.71 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.198272735387158 -20.6453 7 0.88 - Best 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
173 0.7297662232967618 -1.1223 -25.4623 2 17 17 0.81 0.00 0.00 0.00 - no geometry warning; 10 clashes; 4 protein contact 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
166 0.7619998499724264 -1.12236 -21.9231 11 16 14 0.70 0.71 0.80 0.80 - no geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 22.5 Open pose
T05 — T05 1 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
124 0.8007085204419594 -1.45986 -34.1762 8 15 13 0.76 0.71 0.67 0.80 - no geometry warning; 12 clashes; 5 protein contact clashes; 1 severe cofactor-context clash Open 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
176 1.465631046449186 -1.34406 -32.047 6 18 14 0.74 0.67 0.60 0.60 - no geometry warning; 11 clashes; 10 protein contact clashes; 4 cofactor-context clashes Open pose
T06 — T06 1 poses · report selection_import_t06
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
156 1.9477162826235883 -1.0966 -22.0804 4 17 14 0.67 0.00 0.00 0.00 - no geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 28.5 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
142 1.9889542389045647 -1.07786 -25.6529 6 14 10 0.48 0.00 0.00 0.00 - no geometry warning; 11 clashes; 1 protein clash 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
165 2.619897110181579 -0.985905 -19.201 5 10 7 0.54 - - - - no geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 23.4 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
97 3.761259210392481 -0.998031 -20.1356 14 13 12 0.71 0.69 0.64 0.64 - no geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 20.2 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
187 4.198272735387158 -0.88192 -20.6453 5 12 7 0.88 0.50 1.00 1.00 - no geometry warning; 12 clashes; 3 protein clashes Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

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

Loading…

ADMET Profile

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

Loading…

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.
Loading…