FAIRMol

MK178

ID 959

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (7)
2D structure

SMILES: NC(=S)c1ccc(OCCN2CCN(c3ncnc4[nH]cnc34)CC2)cc1

Formula: C18H21N7OS | MW: 383.48100000000005

LogP: 1.1880999999999993 | TPSA: 96.19

HBA/HBD: 7/2 | RotB: 6

InChIKey: FHIIJYSOVADWQL-UHFFFAOYSA-N

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 ×6 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic Ionizable base β-Turn mimetic ×2 P-gp efflux flag ×2

Functional group

Primary amine Tertiary amine ×2 Aryl ether Ether Thioamide

Ring system

Benzene Purine Imidazole Pyrimidine Adenine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.009250-
DOCK_BASE_INTER_RANK-1.126390-
DOCK_BASE_INTER_RANK-1.092410-
DOCK_BASE_INTER_RANK-0.911500-
DOCK_BASE_INTER_RANK-0.834586-
DOCK_BASE_INTER_RANK-0.761878-
DOCK_BASE_INTER_RANK-1.180700-
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_COUNT9.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT23.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK2.689118-
DOCK_FINAL_RANK1.592080-
DOCK_FINAL_RANK3.340035-
DOCK_FINAL_RANK2.632828-
DOCK_FINAL_RANK3.364585-
DOCK_FINAL_RANK1.709082-
DOCK_FINAL_RANK2.362725-
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_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:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN1271-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP1581-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY1951-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1571-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1981-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL91-
DOCK_IFP::D:HIS2671-
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_OVERLAP0.702724-
DOCK_MAX_CLASH_OVERLAP0.702717-
DOCK_MAX_CLASH_OVERLAP0.702752-
DOCK_MAX_CLASH_OVERLAP0.702716-
DOCK_MAX_CLASH_OVERLAP0.702801-
DOCK_MAX_CLASH_OVERLAP0.702759-
DOCK_MAX_CLASH_OVERLAP0.702719-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.638411-
DOCK_PRE_RANK1.558407-
DOCK_PRE_RANK3.305601-
DOCK_PRE_RANK2.576531-
DOCK_PRE_RANK3.318170-
DOCK_PRE_RANK1.665837-
DOCK_PRE_RANK2.329157-
DOCK_PRIMARY_POSE_ID994-
DOCK_PRIMARY_POSE_ID4326-
DOCK_PRIMARY_POSE_ID8328-
DOCK_PRIMARY_POSE_ID9110-
DOCK_PRIMARY_POSE_ID11141-
DOCK_PRIMARY_POSE_ID13191-
DOCK_PRIMARY_POSE_ID14471-
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_t07-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLY117;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASN127;A:CYS168;A:LEU208;A:LEU209;A:LYS178;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206;D:HIS267-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG154;A:ARG277;A:ASP158;A:ASP332;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PRO275;A:SER200;A:THR157;A:TYR389;A:VAL198-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ARG50;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:GLY240;A:LEU339;A:LEU382;A:LYS51;A:PHE383;A:SER282;A:THR241;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA284;A:CYS375;A:GLY195;A:GLY197;A:GLY286;A:GLY376;A:HIS428;A:ILE199;A:ILE285;A:LEU332;A:LEU334;A:LEU377;A:PHE198;A:PHE230;A:SER200;A:SER364;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:SER464;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:ASP129;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDc1ccc(OCCN2CCN(c3ncnc4[nH]cnc34)CC2)cc1-
DOCK_SCAFFOLDc1ccc(OCCN2CCN(c3ncnc4[nH]cnc34)CC2)cc1-
DOCK_SCAFFOLDc1ccc(OCCN2CCN(c3ncnc4[nH]cnc34)CC2)cc1-
DOCK_SCAFFOLDc1ccc(OCCN2CCN(c3ncnc4[nH]cnc34)CC2)cc1-
DOCK_SCAFFOLDc1ccc(OCCN2CCN(c3ncnc4[nH]cnc34)CC2)cc1-
DOCK_SCAFFOLDc1ccc(OCCN2CCN(c3ncnc4[nH]cnc34)CC2)cc1-
DOCK_SCAFFOLDc1ccc(OCCN2CCN(c3ncnc4[nH]cnc34)CC2)cc1-
DOCK_SCORE-27.962300-
DOCK_SCORE-29.056300-
DOCK_SCORE-29.933900-
DOCK_SCORE-23.849400-
DOCK_SCORE-22.634800-
DOCK_SCORE-19.574000-
DOCK_SCORE-29.955800-
DOCK_SCORE_INTER-27.249800-
DOCK_SCORE_INTER-30.412600-
DOCK_SCORE_INTER-29.495000-
DOCK_SCORE_INTER-24.610500-
DOCK_SCORE_INTER-22.533800-
DOCK_SCORE_INTER-20.570700-
DOCK_SCORE_INTER-31.878900-
DOCK_SCORE_INTER_KCAL-6.508506-
DOCK_SCORE_INTER_KCAL-7.263928-
DOCK_SCORE_INTER_KCAL-7.044763-
DOCK_SCORE_INTER_KCAL-5.878119-
DOCK_SCORE_INTER_KCAL-5.382108-
DOCK_SCORE_INTER_KCAL-4.913229-
DOCK_SCORE_INTER_KCAL-7.614148-
DOCK_SCORE_INTER_NORM-1.009250-
DOCK_SCORE_INTER_NORM-1.126390-
DOCK_SCORE_INTER_NORM-1.092410-
DOCK_SCORE_INTER_NORM-0.911500-
DOCK_SCORE_INTER_NORM-0.834586-
DOCK_SCORE_INTER_NORM-0.761878-
DOCK_SCORE_INTER_NORM-1.180700-
DOCK_SCORE_INTRA-0.712582-
DOCK_SCORE_INTRA1.356270-
DOCK_SCORE_INTRA-0.438932-
DOCK_SCORE_INTRA0.761091-
DOCK_SCORE_INTRA-0.100994-
DOCK_SCORE_INTRA0.996661-
DOCK_SCORE_INTRA1.923160-
DOCK_SCORE_INTRA_KCAL-0.170197-
DOCK_SCORE_INTRA_KCAL0.323940-
DOCK_SCORE_INTRA_KCAL-0.104837-
DOCK_SCORE_INTRA_KCAL0.181784-
DOCK_SCORE_INTRA_KCAL-0.024122-
DOCK_SCORE_INTRA_KCAL0.238048-
DOCK_SCORE_INTRA_KCAL0.459339-
DOCK_SCORE_INTRA_NORM-0.026392-
DOCK_SCORE_INTRA_NORM0.050232-
DOCK_SCORE_INTRA_NORM-0.016257-
DOCK_SCORE_INTRA_NORM0.028188-
DOCK_SCORE_INTRA_NORM-0.003741-
DOCK_SCORE_INTRA_NORM0.036913-
DOCK_SCORE_INTRA_NORM0.071228-
DOCK_SCORE_KCAL-6.678684-
DOCK_SCORE_KCAL-6.939981-
DOCK_SCORE_KCAL-7.149592-
DOCK_SCORE_KCAL-5.696334-
DOCK_SCORE_KCAL-5.406231-
DOCK_SCORE_KCAL-4.675172-
DOCK_SCORE_KCAL-7.154823-
DOCK_SCORE_NORM-1.035640-
DOCK_SCORE_NORM-1.076160-
DOCK_SCORE_NORM-1.108660-
DOCK_SCORE_NORM-0.883312-
DOCK_SCORE_NORM-0.838327-
DOCK_SCORE_NORM-0.724965-
DOCK_SCORE_NORM-1.109470-
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_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_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_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_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_FORMULAC18H21N7OS-
DOCK_SOURCE_FORMULAC18H21N7OS-
DOCK_SOURCE_FORMULAC18H21N7OS-
DOCK_SOURCE_FORMULAC18H21N7OS-
DOCK_SOURCE_FORMULAC18H21N7OS-
DOCK_SOURCE_FORMULAC18H21N7OS-
DOCK_SOURCE_FORMULAC18H21N7OS-
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_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_LOGP1.188100-
DOCK_SOURCE_LOGP1.188100-
DOCK_SOURCE_LOGP1.188100-
DOCK_SOURCE_LOGP1.188100-
DOCK_SOURCE_LOGP1.188100-
DOCK_SOURCE_LOGP1.188100-
DOCK_SOURCE_LOGP1.188100-
DOCK_SOURCE_MW383.481000-
DOCK_SOURCE_MW383.481000-
DOCK_SOURCE_MW383.481000-
DOCK_SOURCE_MW383.481000-
DOCK_SOURCE_MW383.481000-
DOCK_SOURCE_MW383.481000-
DOCK_SOURCE_MW383.481000-
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_TPSA96.190000-
DOCK_SOURCE_TPSA96.190000-
DOCK_SOURCE_TPSA96.190000-
DOCK_SOURCE_TPSA96.190000-
DOCK_SOURCE_TPSA96.190000-
DOCK_SOURCE_TPSA96.190000-
DOCK_SOURCE_TPSA96.190000-
DOCK_STRAIN_DELTA35.119719-
DOCK_STRAIN_DELTA25.892987-
DOCK_STRAIN_DELTA26.358254-
DOCK_STRAIN_DELTA37.773724-
DOCK_STRAIN_DELTA32.981801-
DOCK_STRAIN_DELTA31.335279-
DOCK_STRAIN_DELTA25.828197-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT07-
DOCK_TARGETT13-
DOCK_TARGETT14-
DOCK_TARGETT17-
DOCK_TARGETT20-
DOCK_TARGETT22-
EXACT_MASS383.1528292920001Da
FORMULAC18H21N7OS-
HBA7-
HBD2-
LOGP1.1880999999999993-
MOL_WEIGHT383.48100000000005g/mol
QED_SCORE0.6129825492578006-
ROTATABLE_BONDS6-
TPSA96.19A^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
T07 T07 selection_import_t07 1
native pose available
 1.592080145120779 -29.0563 15 0.79 - Best pose
T20 T20 selection_import_t20 1
native pose available
 1.7090821578932922 -19.574 7 0.88 - Best pose
T22 T22 selection_import_t22 1
native pose available
 2.362724664818737 -29.9558 20 0.95 - Best pose
T14 T14 selection_import_t14 1
native pose available
 2.632828114530727 -23.8494 9 0.60 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.6891181938524733 -27.9623 14 0.67 - Best pose
T13 T13 selection_import_t13 1
native pose available
 3.3400353943595693 -29.9339 13 0.68 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.364585239610429 -22.6348 6 0.50 - Best pose
T07 — T07 1 poses · report selection_import_t07
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
263 1.592080145120779 -1.12639 -29.0563 5 19 15 0.79 0.33 0.60 0.60 - no geometry warning; 11 clashes; 1 protein clash; 5 cofactor-context clashes; moderate strain Δ 25.9 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
312 1.7090821578932922 -0.761878 -19.574 5 14 7 0.88 0.00 0.00 0.00 - no geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 31.3 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
233 2.362724664818737 -1.1807 -29.9558 6 23 20 0.95 0.27 0.18 0.18 - no geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 25.8 Open pose
T14 — T14 1 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
302 2.632828114530727 -0.9115 -23.8494 10 15 9 0.60 0.00 0.00 0.20 - no geometry warning; 10 clashes; 1 protein clash; high strain Δ 37.8 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
316 2.6891181938524733 -1.00925 -27.9623 4 17 14 0.67 0.60 0.60 0.60 - no geometry warning; 9 clashes; 2 protein clashes; high strain Δ 35.1 Open pose
T13 — T13 1 poses · report selection_import_t13
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
198 3.3400353943595693 -1.09241 -29.9339 14 17 13 0.68 0.67 0.71 0.71 - no geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 26.4 Open 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
298 3.364585239610429 -0.834586 -22.6348 7 18 6 0.50 0.00 0.00 0.00 - no geometry warning; 10 clashes; 2 protein clashes; high strain Δ 33.0 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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