FAIRMol

MK178

ID 1245

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: NC(=S)c1ccc(OCC[NH+]2CCN(c3ncnc4[nH]cnc34)CC2)cc1

Formula: C18H22N7OS+ | MW: 384.4890000000001

LogP: -0.22899999999999832 | TPSA: 97.39000000000001

HBA/HBD: 6/3 | RotB: 6

InChIKey: FHIIJYSOVADWQL-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

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

Functional group

Primary amine Tertiary amine Aryl ether Ether Thioamide

Ring system

Benzene Purine Imidazole Piperazine Pyrimidine Adenine Hexahydropyrimidine Tetrahydropyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.033550-
DOCK_BASE_INTER_RANK-1.003260-
DOCK_BASE_INTER_RANK-0.942986-
DOCK_BASE_INTER_RANK-1.248770-
DOCK_BASE_INTER_RANK-1.048200-
DOCK_BASE_INTER_RANK-1.237960-
DOCK_BASE_INTER_RANK-0.900190-
DOCK_BASE_INTER_RANK-0.883222-
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_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK2.156406-
DOCK_FINAL_RANK2.480960-
DOCK_FINAL_RANK0.711210-
DOCK_FINAL_RANK0.401133-
DOCK_FINAL_RANK3.258976-
DOCK_FINAL_RANK3.671480-
DOCK_FINAL_RANK1.143412-
DOCK_FINAL_RANK2.986033-
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_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:ALA1021-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1861-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS2441-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET701-
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:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2371-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER741-
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_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_OVERLAP0.703741-
DOCK_MAX_CLASH_OVERLAP0.703625-
DOCK_MAX_CLASH_OVERLAP0.736226-
DOCK_MAX_CLASH_OVERLAP0.736199-
DOCK_MAX_CLASH_OVERLAP0.736267-
DOCK_MAX_CLASH_OVERLAP0.703677-
DOCK_MAX_CLASH_OVERLAP0.703700-
DOCK_MAX_CLASH_OVERLAP0.703681-
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_RANK2.116060-
DOCK_PRE_RANK2.457525-
DOCK_PRE_RANK0.639656-
DOCK_PRE_RANK0.304760-
DOCK_PRE_RANK3.225891-
DOCK_PRE_RANK3.642058-
DOCK_PRE_RANK1.095304-
DOCK_PRE_RANK2.938518-
DOCK_PRIMARY_POSE_ID1672-
DOCK_PRIMARY_POSE_ID2293-
DOCK_PRIMARY_POSE_ID3637-
DOCK_PRIMARY_POSE_ID4998-
DOCK_PRIMARY_POSE_ID5652-
DOCK_PRIMARY_POSE_ID7675-
DOCK_PRIMARY_POSE_ID10525-
DOCK_PRIMARY_POSE_ID11801-
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_t04-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:GLY157;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY240;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS244;A:MET233;A:NDP302;A:PHE113;A:TYR191;A:TYR194;A:VAL237-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL164;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:MET53;B:PHE56;B:PRO50;B:PRO88;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA102;A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74-
DOCK_RESIDUE_CONTACTSA:ALA90;A:ASN91;A:GLU186;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:LYS93;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_SCAFFOLDc1ccc(OCC[NH+]2CCN(c3ncnc4[nH]cnc34)CC2)cc1-
DOCK_SCAFFOLDc1ccc(OCC[NH+]2CCN(c3ncnc4[nH]cnc34)CC2)cc1-
DOCK_SCAFFOLDc1ccc(OCC[NH+]2CCN(c3ncnc4nc[nH]c34)CC2)cc1-
DOCK_SCAFFOLDc1ccc(OCC[NH+]2CCN(c3ncnc4nc[nH]c34)CC2)cc1-
DOCK_SCAFFOLDc1ccc(OCC[NH+]2CCN(c3ncnc4nc[nH]c34)CC2)cc1-
DOCK_SCAFFOLDc1ccc(OCC[NH+]2CCN(c3ncnc4[nH]cnc34)CC2)cc1-
DOCK_SCAFFOLDc1ccc(OCC[NH+]2CCN(c3ncnc4[nH]cnc34)CC2)cc1-
DOCK_SCAFFOLDc1ccc(OCC[NH+]2CCN(c3ncnc4[nH]cnc34)CC2)cc1-
DOCK_SCORE-25.128700-
DOCK_SCORE-27.315500-
DOCK_SCORE-19.018600-
DOCK_SCORE-30.406300-
DOCK_SCORE-25.136800-
DOCK_SCORE-31.510200-
DOCK_SCORE-21.646100-
DOCK_SCORE-24.646400-
DOCK_SCORE_INTER-27.905900-
DOCK_SCORE_INTER-27.088200-
DOCK_SCORE_INTER-25.460600-
DOCK_SCORE_INTER-33.716700-
DOCK_SCORE_INTER-28.301400-
DOCK_SCORE_INTER-33.424800-
DOCK_SCORE_INTER-24.305100-
DOCK_SCORE_INTER-23.847000-
DOCK_SCORE_INTER_KCAL-6.665213-
DOCK_SCORE_INTER_KCAL-6.469908-
DOCK_SCORE_INTER_KCAL-6.081162-
DOCK_SCORE_INTER_KCAL-8.053099-
DOCK_SCORE_INTER_KCAL-6.759676-
DOCK_SCORE_INTER_KCAL-7.983380-
DOCK_SCORE_INTER_KCAL-5.805176-
DOCK_SCORE_INTER_KCAL-5.695761-
DOCK_SCORE_INTER_NORM-1.033550-
DOCK_SCORE_INTER_NORM-1.003260-
DOCK_SCORE_INTER_NORM-0.942986-
DOCK_SCORE_INTER_NORM-1.248770-
DOCK_SCORE_INTER_NORM-1.048200-
DOCK_SCORE_INTER_NORM-1.237960-
DOCK_SCORE_INTER_NORM-0.900190-
DOCK_SCORE_INTER_NORM-0.883222-
DOCK_SCORE_INTRA2.777160-
DOCK_SCORE_INTRA-0.235531-
DOCK_SCORE_INTRA5.490120-
DOCK_SCORE_INTRA3.310390-
DOCK_SCORE_INTRA3.164630-
DOCK_SCORE_INTRA1.914630-
DOCK_SCORE_INTRA2.172420-
DOCK_SCORE_INTRA-0.799386-
DOCK_SCORE_INTRA_KCAL0.663314-
DOCK_SCORE_INTRA_KCAL-0.056256-
DOCK_SCORE_INTRA_KCAL1.311293-
DOCK_SCORE_INTRA_KCAL0.790673-
DOCK_SCORE_INTRA_KCAL0.755859-
DOCK_SCORE_INTRA_KCAL0.457302-
DOCK_SCORE_INTRA_KCAL0.518874-
DOCK_SCORE_INTRA_KCAL-0.190930-
DOCK_SCORE_INTRA_NORM0.102858-
DOCK_SCORE_INTRA_NORM-0.008723-
DOCK_SCORE_INTRA_NORM0.203338-
DOCK_SCORE_INTRA_NORM0.122607-
DOCK_SCORE_INTRA_NORM0.117209-
DOCK_SCORE_INTRA_NORM0.070912-
DOCK_SCORE_INTRA_NORM0.080460-
DOCK_SCORE_INTRA_NORM-0.029607-
DOCK_SCORE_KCAL-6.001889-
DOCK_SCORE_KCAL-6.524198-
DOCK_SCORE_KCAL-4.542517-
DOCK_SCORE_KCAL-7.262423-
DOCK_SCORE_KCAL-6.003824-
DOCK_SCORE_KCAL-7.526085-
DOCK_SCORE_KCAL-5.170084-
DOCK_SCORE_KCAL-5.886694-
DOCK_SCORE_NORM-0.930694-
DOCK_SCORE_NORM-1.011690-
DOCK_SCORE_NORM-0.704392-
DOCK_SCORE_NORM-1.126160-
DOCK_SCORE_NORM-0.930991-
DOCK_SCORE_NORM-1.167040-
DOCK_SCORE_NORM-0.801709-
DOCK_SCORE_NORM-0.912829-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.008183-
DOCK_SCORE_RESTR0.951919-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.486573-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000303-
DOCK_SCORE_RESTR_NORM0.035256-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.018021-
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_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_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_FILET04_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_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC18H22N7OS+-
DOCK_SOURCE_FORMULAC18H22N7OS+-
DOCK_SOURCE_FORMULAC18H22N7OS+-
DOCK_SOURCE_FORMULAC18H22N7OS+-
DOCK_SOURCE_FORMULAC18H22N7OS+-
DOCK_SOURCE_FORMULAC18H22N7OS+-
DOCK_SOURCE_FORMULAC18H22N7OS+-
DOCK_SOURCE_FORMULAC18H22N7OS+-
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_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP-0.229000-
DOCK_SOURCE_LOGP-0.229000-
DOCK_SOURCE_LOGP-0.229000-
DOCK_SOURCE_LOGP-0.229000-
DOCK_SOURCE_LOGP-0.229000-
DOCK_SOURCE_LOGP-0.229000-
DOCK_SOURCE_LOGP-0.229000-
DOCK_SOURCE_LOGP-0.229000-
DOCK_SOURCE_MW384.489000-
DOCK_SOURCE_MW384.489000-
DOCK_SOURCE_MW384.489000-
DOCK_SOURCE_MW384.489000-
DOCK_SOURCE_MW384.489000-
DOCK_SOURCE_MW384.489000-
DOCK_SOURCE_MW384.489000-
DOCK_SOURCE_MW384.489000-
DOCK_SOURCE_NAMEMK178-
DOCK_SOURCE_NAMEMK178-
DOCK_SOURCE_NAMEMK178-
DOCK_SOURCE_NAMEMK178-
DOCK_SOURCE_NAMEMK178-
DOCK_SOURCE_NAMEMK178-
DOCK_SOURCE_NAMEMK178-
DOCK_SOURCE_NAMEMK178-
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_TPSA97.390000-
DOCK_SOURCE_TPSA97.390000-
DOCK_SOURCE_TPSA97.390000-
DOCK_SOURCE_TPSA97.390000-
DOCK_SOURCE_TPSA97.390000-
DOCK_SOURCE_TPSA97.390000-
DOCK_SOURCE_TPSA97.390000-
DOCK_SOURCE_TPSA97.390000-
DOCK_STRAIN_DELTA29.769675-
DOCK_STRAIN_DELTA18.815742-
DOCK_STRAIN_DELTA44.483103-
DOCK_STRAIN_DELTA54.412404-
DOCK_STRAIN_DELTA25.529004-
DOCK_STRAIN_DELTA23.163378-
DOCK_STRAIN_DELTA33.836491-
DOCK_STRAIN_DELTA33.538920-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT04-
DOCK_TARGETT06-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT12-
DOCK_TARGETT16-
DOCK_TARGETT18-
EXACT_MASS384.16010574409Da
FORMULAC18H22N7OS+-
HBA6-
HBD3-
LOGP-0.22899999999999832-
MOL_WEIGHT384.4890000000001g/mol
QED_SCORE0.5052797643479795-
ROTATABLE_BONDS6-
TPSA97.39000000000001A^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
 0.4011332948469937 -30.4063 15 0.79 - Best pose
T06 T06 selection_import_t06 1
native pose available
 0.7112098443834395 -19.0186 13 0.62 - Best pose
T16 T16 selection_import_t16 1
native pose available
 1.143412050685196 -21.6461 6 0.50 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.1564064725732535 -25.1287 13 0.65 - Best pose
T04 T04 selection_import_t04 1
native pose available
 2.4809595684265946 -27.3155 10 0.53 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.986032798063189 -24.6464 8 0.62 - Best pose
T09 T09 selection_import_t09 1
native pose available
 3.2589755731920693 -25.1368 13 0.62 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.6714800169018886 -31.5102 13 0.81 - 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
257 0.4011332948469937 -1.24877 -30.4063 3 19 15 0.79 0.17 0.20 0.60 - no geometry warning; 11 clashes; 2 protein contact clashes; 2 cofactor-context clashes; high strain Δ 54.4 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
251 0.7112098443834395 -0.942986 -19.0186 3 16 13 0.62 0.20 0.25 0.50 - no geometry warning; 11 clashes; 1 protein contact clash; high strain Δ 44.5 Open pose
T16 — T16 1 poses · report selection_import_t16
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
360 1.143412050685196 -0.90019 -21.6461 5 15 6 0.50 - - - - no geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 33.8 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
317 2.1564064725732535 -1.03355 -25.1287 8 15 13 0.65 0.57 0.80 0.80 - no geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 29.8 Open pose
T04 — T04 1 poses · report selection_import_t04
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
260 2.4809595684265946 -1.00326 -27.3155 3 13 10 0.53 0.17 0.20 0.20 - no geometry warning; 11 clashes; 2 protein clashes 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
280 2.986032798063189 -0.883222 -24.6464 5 14 8 0.62 - - - - no geometry warning; 12 clashes; 2 protein clashes; high strain Δ 33.5 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
234 3.2589755731920693 -1.0482 -25.1368 8 17 13 0.62 0.43 0.50 0.50 - no geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 25.5 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
223 3.6714800169018886 -1.23796 -31.5102 12 17 13 0.81 0.33 0.50 0.70 - no geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 23.2 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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