FAIRMol

Z20224548

ID 1985

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

SMILES: NC(=O)NC(=O)CSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1

Formula: C21H16N4O3S2 | MW: 436.51800000000014

LogP: 3.401200000000002 | TPSA: 107.08000000000001

HBA/HBD: 6/2 | RotB: 5

InChIKey: JQZNBXVMRJATGE-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Hinge binder (C=O-NH) ×2 Hinge binder (NH-C=O) ×2 H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator ×3

Functional group

Carbonyl ×2 Amide ×3 Primary amine Secondary amine Urea Imide Sulfide

Ring system

Benzene ×2 Pyrimidine Thiophene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.622403-
DOCK_BASE_INTER_RANK-0.825245-
DOCK_BASE_INTER_RANK-1.046860-
DOCK_BASE_INTER_RANK-1.000240-
DOCK_BASE_INTER_RANK-0.954382-
DOCK_BASE_INTER_RANK-0.685753-
DOCK_BASE_INTER_RANK-0.784743-
DOCK_BASE_INTER_RANK-0.779809-
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_COUNT14.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK1.236049-
DOCK_FINAL_RANK3.217166-
DOCK_FINAL_RANK2.528526-
DOCK_FINAL_RANK2.443569-
DOCK_FINAL_RANK4.281995-
DOCK_FINAL_RANK3.753332-
DOCK_FINAL_RANK3.871094-
DOCK_FINAL_RANK0.894009-
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:ALA1581-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN3271-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS3281-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU1181-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2011-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY3931-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2441-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS2161-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR4081-
DOCK_IFP::B:TYR461-
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_OVERLAP0.648824-
DOCK_MAX_CLASH_OVERLAP0.648808-
DOCK_MAX_CLASH_OVERLAP0.648838-
DOCK_MAX_CLASH_OVERLAP0.648845-
DOCK_MAX_CLASH_OVERLAP0.648877-
DOCK_MAX_CLASH_OVERLAP0.648832-
DOCK_MAX_CLASH_OVERLAP0.648834-
DOCK_MAX_CLASH_OVERLAP0.648842-
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_RANK2.506183-
DOCK_PRE_RANK2.418928-
DOCK_PRE_RANK3.197488-
DOCK_PRE_RANK1.204956-
DOCK_PRE_RANK3.733696-
DOCK_PRE_RANK0.874298-
DOCK_PRE_RANK4.258678-
DOCK_PRE_RANK3.847707-
DOCK_PRIMARY_POSE_ID10712-
DOCK_PRIMARY_POSE_ID3198-
DOCK_PRIMARY_POSE_ID8637-
DOCK_PRIMARY_POSE_ID10048-
DOCK_PRIMARY_POSE_ID12060-
DOCK_PRIMARY_POSE_ID13388-
DOCK_PRIMARY_POSE_ID14083-
DOCK_PRIMARY_POSE_ID14750-
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_t16-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t22-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG277;A:ASN327;A:ASP332;A:CYS328;A:GLU274;A:GLY199;A:GLY201;A:GLY236;A:GLY237;A:GLY276;A:GLY393;A:HIS197;A:HIS333;A:LYS69;A:PRO275;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ASP116;A:GLU118;A:GLU18;A:GLY112;A:LEU17;A:MET113;A:SER109;A:THR117;A:TRP21;A:TYR110-
DOCK_RESIDUE_CONTACTSB:ALA244;B:ARG74;B:ASN245;B:GLY214;B:GLY215;B:GLY246;B:LYS211;B:LYS216;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR408-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA70;A:ASN126;A:ASP129;A:ASP68;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:LEU130;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:LEU399;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER464;A:SER470;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ARG17;A:LYS198;A:NDP302;A:PHE113;A:PRO115;A:SER111;A:SER112;A:TYR114;A:TYR191;A:TYR194;A:VAL230-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN208;A:ASN91;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:TYR210;A:VAL88-
DOCK_SCAFFOLDO=c1c2cc(-c3ccccc3)sc2ncn1-c1ccccc1-
DOCK_SCAFFOLDO=c1c2cc(-c3ccccc3)sc2ncn1-c1ccccc1-
DOCK_SCAFFOLDO=c1c2cc(-c3ccccc3)sc2ncn1-c1ccccc1-
DOCK_SCAFFOLDO=c1c2cc(-c3ccccc3)sc2ncn1-c1ccccc1-
DOCK_SCAFFOLDO=c1c2cc(-c3ccccc3)sc2ncn1-c1ccccc1-
DOCK_SCAFFOLDO=c1c2cc(-c3ccccc3)sc2ncn1-c1ccccc1-
DOCK_SCAFFOLDO=c1c2cc(-c3ccccc3)sc2ncn1-c1ccccc1-
DOCK_SCAFFOLDO=c1c2cc(-c3ccccc3)sc2ncn1-c1ccccc1-
DOCK_SCORE-29.935400-
DOCK_SCORE-25.899800-
DOCK_SCORE-23.791200-
DOCK_SCORE-18.935400-
DOCK_SCORE-24.815700-
DOCK_SCORE-21.882400-
DOCK_SCORE-27.625400-
DOCK_SCORE-15.530300-
DOCK_SCORE_INTER-23.542300-
DOCK_SCORE_INTER-30.007300-
DOCK_SCORE_INTER-31.405700-
DOCK_SCORE_INTER-20.572600-
DOCK_SCORE_INTER-28.631500-
DOCK_SCORE_INTER-24.757300-
DOCK_SCORE_INTER-18.672100-
DOCK_SCORE_INTER-23.394300-
DOCK_SCORE_INTER_KCAL-4.459756-
DOCK_SCORE_INTER_KCAL-5.913182-
DOCK_SCORE_INTER_KCAL-6.838519-
DOCK_SCORE_INTER_KCAL-5.622984-
DOCK_SCORE_INTER_KCAL-7.501126-
DOCK_SCORE_INTER_KCAL-4.913683-
DOCK_SCORE_INTER_KCAL-5.587635-
DOCK_SCORE_INTER_KCAL-7.167124-
DOCK_SCORE_INTER_NORM-0.784743-
DOCK_SCORE_INTER_NORM-0.954382-
DOCK_SCORE_INTER_NORM-0.779809-
DOCK_SCORE_INTER_NORM-0.622403-
DOCK_SCORE_INTER_NORM-1.046860-
DOCK_SCORE_INTER_NORM-1.000240-
DOCK_SCORE_INTER_NORM-0.685753-
DOCK_SCORE_INTER_NORM-0.825245-
DOCK_SCORE_INTRA1.006090-
DOCK_SCORE_INTRA1.637190-
DOCK_SCORE_INTRA-0.058405-
DOCK_SCORE_INTRA1.511850-
DOCK_SCORE_INTRA3.141800-
DOCK_SCORE_INTRA0.071856-
DOCK_SCORE_INTRA-0.248926-
DOCK_SCORE_INTRA5.468710-
DOCK_SCORE_INTRA_KCAL0.750406-
DOCK_SCORE_INTRA_KCAL0.240301-
DOCK_SCORE_INTRA_KCAL-0.059455-
DOCK_SCORE_INTRA_KCAL0.391036-
DOCK_SCORE_INTRA_KCAL-0.013950-
DOCK_SCORE_INTRA_KCAL0.361099-
DOCK_SCORE_INTRA_KCAL0.017162-
DOCK_SCORE_INTRA_KCAL1.306180-
DOCK_SCORE_INTRA_NORM-0.008298-
DOCK_SCORE_INTRA_NORM-0.001947-
DOCK_SCORE_INTRA_NORM0.104727-
DOCK_SCORE_INTRA_NORM0.182290-
DOCK_SCORE_INTRA_NORM0.033536-
DOCK_SCORE_INTRA_NORM0.002395-
DOCK_SCORE_INTRA_NORM0.054573-
DOCK_SCORE_INTRA_NORM0.050395-
DOCK_SCORE_KCAL-5.682433-
DOCK_SCORE_KCAL-5.927131-
DOCK_SCORE_KCAL-4.522645-
DOCK_SCORE_KCAL-6.186064-
DOCK_SCORE_KCAL-3.709350-
DOCK_SCORE_KCAL-6.598216-
DOCK_SCORE_KCAL-5.226524-
DOCK_SCORE_KCAL-7.149951-
DOCK_SCORE_NORM-0.827192-
DOCK_SCORE_NORM-0.517677-
DOCK_SCORE_NORM-0.863325-
DOCK_SCORE_NORM-0.920845-
DOCK_SCORE_NORM-0.729414-
DOCK_SCORE_NORM-0.793041-
DOCK_SCORE_NORM-0.631180-
DOCK_SCORE_NORM-0.997848-
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_RESTR0.037198-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.001240-
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_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_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_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_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC21H16N4O3S2-
DOCK_SOURCE_FORMULAC21H16N4O3S2-
DOCK_SOURCE_FORMULAC21H16N4O3S2-
DOCK_SOURCE_FORMULAC21H16N4O3S2-
DOCK_SOURCE_FORMULAC21H16N4O3S2-
DOCK_SOURCE_FORMULAC21H16N4O3S2-
DOCK_SOURCE_FORMULAC21H16N4O3S2-
DOCK_SOURCE_FORMULAC21H16N4O3S2-
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_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP3.401200-
DOCK_SOURCE_LOGP3.401200-
DOCK_SOURCE_LOGP3.401200-
DOCK_SOURCE_LOGP3.401200-
DOCK_SOURCE_LOGP3.401200-
DOCK_SOURCE_LOGP3.401200-
DOCK_SOURCE_LOGP3.401200-
DOCK_SOURCE_LOGP3.401200-
DOCK_SOURCE_MW436.518000-
DOCK_SOURCE_MW436.518000-
DOCK_SOURCE_MW436.518000-
DOCK_SOURCE_MW436.518000-
DOCK_SOURCE_MW436.518000-
DOCK_SOURCE_MW436.518000-
DOCK_SOURCE_MW436.518000-
DOCK_SOURCE_MW436.518000-
DOCK_SOURCE_NAMEZ20224548-
DOCK_SOURCE_NAMEZ20224548-
DOCK_SOURCE_NAMEZ20224548-
DOCK_SOURCE_NAMEZ20224548-
DOCK_SOURCE_NAMEZ20224548-
DOCK_SOURCE_NAMEZ20224548-
DOCK_SOURCE_NAMEZ20224548-
DOCK_SOURCE_NAMEZ20224548-
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_TPSA107.080000-
DOCK_SOURCE_TPSA107.080000-
DOCK_SOURCE_TPSA107.080000-
DOCK_SOURCE_TPSA107.080000-
DOCK_SOURCE_TPSA107.080000-
DOCK_SOURCE_TPSA107.080000-
DOCK_SOURCE_TPSA107.080000-
DOCK_SOURCE_TPSA107.080000-
DOCK_STRAIN_DELTA18.722617-
DOCK_STRAIN_DELTA17.938974-
DOCK_STRAIN_DELTA15.615511-
DOCK_STRAIN_DELTA15.683306-
DOCK_STRAIN_DELTA18.777541-
DOCK_STRAIN_DELTA24.265366-
DOCK_STRAIN_DELTA19.750135-
DOCK_STRAIN_DELTA15.652631-
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_TARGETT18-
DOCK_TARGETT13-
DOCK_TARGETT21-
DOCK_TARGETT15-
DOCK_TARGETT22-
DOCK_TARGETT20-
DOCK_TARGETT05-
DOCK_TARGETT16-
EXACT_MASS436.066382372Da
FORMULAC21H16N4O3S2-
HBA6-
HBD2-
LOGP3.401200000000002-
MOL_WEIGHT436.51800000000014g/mol
QED_SCORE0.3683028170976651-
ROTATABLE_BONDS5-
TPSA107.08000000000001A^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
T05 T05 selection_import_t05 1
native pose available
 0.8940092286458533 -27.6254 9 0.53 - Best pose
T18 T18 selection_import_t18 1
native pose available
 1.2360485669916466 -18.9354 9 0.69 - Best pose
T16 T16 selection_import_t16 1
native pose available
 2.4435687177671146 -23.7912 7 0.58 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.528526226010032 -21.8824 7 0.54 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.2171657130266995 -15.5303 8 1.00 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.753331866444438 -29.9354 16 0.76 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.871093935313322 -24.8157 14 1.00 - Best pose
T13 T13 selection_import_t13 1
native pose available
 4.281995032576658 -25.8998 13 0.68 - Best 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
488 0.8940092286458533 -0.954382 -27.6254 6 11 9 0.53 0.71 0.67 0.80 - no geometry warning; 12 clashes; 3 protein contact clashes; 3 severe cofactor-context 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
539 1.2360485669916466 -0.685753 -18.9354 4 10 9 0.69 - - - - no geometry warning; 11 clashes; 4 protein contact clashes; moderate strain Δ 24.3 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
547 2.4435687177671146 -0.784743 -23.7912 5 13 7 0.58 - - - - no geometry warning; 14 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
562 2.528526226010032 -0.779809 -21.8824 6 13 7 0.54 - - - - no geometry warning; 15 clashes; 1 protein clash 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
509 3.2171657130266995 -0.622403 -15.5303 6 12 8 1.00 0.50 1.00 1.00 - no geometry warning; 15 clashes; 1 protein clash 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
512 3.753331866444438 -1.00024 -29.9354 13 22 16 0.76 0.33 0.45 0.45 - no geometry warning; 14 clashes; 2 protein clashes Open pose
T21 — T21 1 poses · report selection_import_t21
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
525 3.871093935313322 -0.825245 -24.8157 11 18 14 1.00 0.67 0.78 0.75 - no geometry warning; 14 clashes; 2 protein clashes 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
507 4.281995032576658 -1.04686 -25.8998 10 19 13 0.68 0.56 0.57 0.57 - no geometry warning; 13 clashes; 2 protein clashes 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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