FAIRMol

KB_HAT_169

ID 1099

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

SMILES: Cc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)NC3CCCC3)c(=O)c2c1

Formula: C22H23N3O4S | MW: 425.5100000000003

LogP: 3.309720000000002 | TPSA: 108.13

HBA/HBD: 4/3 | RotB: 5

InChIKey: AFCBJIFFOSGURH-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N H-bond acceptor O ×4 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Sulfonamide

Ring system

Benzene ×2 Pyridine Quinoline Cyclopentane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.896864-
DOCK_BASE_INTER_RANK-1.094250-
DOCK_BASE_INTER_RANK-0.767808-
DOCK_BASE_INTER_RANK-0.829773-
DOCK_BASE_INTER_RANK-0.787681-
DOCK_BASE_INTER_RANK-0.724067-
DOCK_BASE_INTER_RANK-1.051050-
DOCK_BASE_INTER_RANK-0.667100-
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_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK1.169396-
DOCK_FINAL_RANK1.189018-
DOCK_FINAL_RANK2.239312-
DOCK_FINAL_RANK3.014768-
DOCK_FINAL_RANK2.526049-
DOCK_FINAL_RANK3.613019-
DOCK_FINAL_RANK1.657160-
DOCK_FINAL_RANK2.800038-
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:ALA321-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4751-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
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_OVERLAP0.627260-
DOCK_MAX_CLASH_OVERLAP0.638220-
DOCK_MAX_CLASH_OVERLAP0.627271-
DOCK_MAX_CLASH_OVERLAP0.647850-
DOCK_MAX_CLASH_OVERLAP0.615777-
DOCK_MAX_CLASH_OVERLAP0.627239-
DOCK_MAX_CLASH_OVERLAP0.733977-
DOCK_MAX_CLASH_OVERLAP0.615747-
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_RANK1.143862-
DOCK_PRE_RANK1.164857-
DOCK_PRE_RANK2.207776-
DOCK_PRE_RANK2.990442-
DOCK_PRE_RANK2.503168-
DOCK_PRE_RANK3.578337-
DOCK_PRE_RANK1.623183-
DOCK_PRE_RANK2.776061-
DOCK_PRIMARY_POSE_ID1479-
DOCK_PRIMARY_POSE_ID4875-
DOCK_PRIMARY_POSE_ID8951-
DOCK_PRIMARY_POSE_ID9595-
DOCK_PRIMARY_POSE_ID10256-
DOCK_PRIMARY_POSE_ID11632-
DOCK_PRIMARY_POSE_ID12303-
DOCK_PRIMARY_POSE_ID13017-
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_t08-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:THR180;A:TYR162;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG242;A:ASN20;A:ASP243;A:ASP385;A:GLU384;A:LEU25;A:LEU382;A:SER282;A:THR21;A:THR241;A:THR285-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:GLY214;B:GLY215;B:GLY246;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ARG74;A:GLY214;A:GLY215;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:VAL88-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSC:ALA365;C:ARG287;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:MET393;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER475;A:THR397-
DOCK_SCAFFOLDO=C(NC1CCCC1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccccc3)cc2c1=O-
DOCK_SCAFFOLDO=C(NC1CCCC1)c1cnc2ccc(S(=O)(=O)Nc3ccccc3)cc2c1-
DOCK_SCAFFOLDO=C(NC1CCCC1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccccc3)cc2c1=O-
DOCK_SCAFFOLDO=C(NC1CCCC1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccccc3)cc2c1=O-
DOCK_SCAFFOLDO=C(NC1CCCC1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccccc3)cc2c1=O-
DOCK_SCAFFOLDO=C(NC1CCCC1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccccc3)cc2c1=O-
DOCK_SCAFFOLDO=C(NC1CCCC1)c1cnc2ccc(S(=O)(=O)Nc3ccccc3)cc2c1-
DOCK_SCAFFOLDO=C(NC1CCCC1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccccc3)cc2c1=O-
DOCK_SCORE-25.485200-
DOCK_SCORE-32.209000-
DOCK_SCORE-21.279100-
DOCK_SCORE-24.646900-
DOCK_SCORE-25.449500-
DOCK_SCORE-19.678600-
DOCK_SCORE-26.912800-
DOCK_SCORE-19.022000-
DOCK_SCORE_INTER-26.905900-
DOCK_SCORE_INTER-32.827600-
DOCK_SCORE_INTER-23.034200-
DOCK_SCORE_INTER-24.893200-
DOCK_SCORE_INTER-23.630400-
DOCK_SCORE_INTER-21.722000-
DOCK_SCORE_INTER-31.531400-
DOCK_SCORE_INTER-20.013000-
DOCK_SCORE_INTER_KCAL-6.426367-
DOCK_SCORE_INTER_KCAL-7.840741-
DOCK_SCORE_INTER_KCAL-5.501627-
DOCK_SCORE_INTER_KCAL-5.945641-
DOCK_SCORE_INTER_KCAL-5.644027-
DOCK_SCORE_INTER_KCAL-5.188213-
DOCK_SCORE_INTER_KCAL-7.531149-
DOCK_SCORE_INTER_KCAL-4.780025-
DOCK_SCORE_INTER_NORM-0.896864-
DOCK_SCORE_INTER_NORM-1.094250-
DOCK_SCORE_INTER_NORM-0.767808-
DOCK_SCORE_INTER_NORM-0.829773-
DOCK_SCORE_INTER_NORM-0.787681-
DOCK_SCORE_INTER_NORM-0.724067-
DOCK_SCORE_INTER_NORM-1.051050-
DOCK_SCORE_INTER_NORM-0.667100-
DOCK_SCORE_INTRA1.420690-
DOCK_SCORE_INTRA0.618629-
DOCK_SCORE_INTRA1.755160-
DOCK_SCORE_INTRA0.246334-
DOCK_SCORE_INTRA-1.819070-
DOCK_SCORE_INTRA2.043440-
DOCK_SCORE_INTRA4.618630-
DOCK_SCORE_INTRA0.991012-
DOCK_SCORE_INTRA_KCAL0.339326-
DOCK_SCORE_INTRA_KCAL0.147757-
DOCK_SCORE_INTRA_KCAL0.419213-
DOCK_SCORE_INTRA_KCAL0.058836-
DOCK_SCORE_INTRA_KCAL-0.434478-
DOCK_SCORE_INTRA_KCAL0.488067-
DOCK_SCORE_INTRA_KCAL1.103141-
DOCK_SCORE_INTRA_KCAL0.236699-
DOCK_SCORE_INTRA_NORM0.047356-
DOCK_SCORE_INTRA_NORM0.020621-
DOCK_SCORE_INTRA_NORM0.058505-
DOCK_SCORE_INTRA_NORM0.008211-
DOCK_SCORE_INTRA_NORM-0.060636-
DOCK_SCORE_INTRA_NORM0.068115-
DOCK_SCORE_INTRA_NORM0.153954-
DOCK_SCORE_INTRA_NORM0.033034-
DOCK_SCORE_KCAL-6.087038-
DOCK_SCORE_KCAL-7.692991-
DOCK_SCORE_KCAL-5.082428-
DOCK_SCORE_KCAL-5.886813-
DOCK_SCORE_KCAL-6.078511-
DOCK_SCORE_KCAL-4.700155-
DOCK_SCORE_KCAL-6.428015-
DOCK_SCORE_KCAL-4.543329-
DOCK_SCORE_NORM-0.849507-
DOCK_SCORE_NORM-1.073630-
DOCK_SCORE_NORM-0.709302-
DOCK_SCORE_NORM-0.821562-
DOCK_SCORE_NORM-0.848317-
DOCK_SCORE_NORM-0.655952-
DOCK_SCORE_NORM-0.897094-
DOCK_SCORE_NORM-0.634066-
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_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_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_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_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC22H23N3O4S-
DOCK_SOURCE_FORMULAC22H23N3O4S-
DOCK_SOURCE_FORMULAC22H23N3O4S-
DOCK_SOURCE_FORMULAC22H23N3O4S-
DOCK_SOURCE_FORMULAC22H23N3O4S-
DOCK_SOURCE_FORMULAC22H23N3O4S-
DOCK_SOURCE_FORMULAC22H23N3O4S-
DOCK_SOURCE_FORMULAC22H23N3O4S-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA4.000000-
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_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_LOGP3.309720-
DOCK_SOURCE_LOGP3.722020-
DOCK_SOURCE_LOGP3.309720-
DOCK_SOURCE_LOGP3.309720-
DOCK_SOURCE_LOGP3.309720-
DOCK_SOURCE_LOGP3.309720-
DOCK_SOURCE_LOGP3.722020-
DOCK_SOURCE_LOGP3.309720-
DOCK_SOURCE_MW425.510000-
DOCK_SOURCE_MW425.510000-
DOCK_SOURCE_MW425.510000-
DOCK_SOURCE_MW425.510000-
DOCK_SOURCE_MW425.510000-
DOCK_SOURCE_MW425.510000-
DOCK_SOURCE_MW425.510000-
DOCK_SOURCE_MW425.510000-
DOCK_SOURCE_NAMEKB_HAT_169-
DOCK_SOURCE_NAMEKB_HAT_169-
DOCK_SOURCE_NAMEKB_HAT_169-
DOCK_SOURCE_NAMEKB_HAT_169-
DOCK_SOURCE_NAMEKB_HAT_169-
DOCK_SOURCE_NAMEKB_HAT_169-
DOCK_SOURCE_NAMEKB_HAT_169-
DOCK_SOURCE_NAMEKB_HAT_169-
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_TPSA108.130000-
DOCK_SOURCE_TPSA108.390000-
DOCK_SOURCE_TPSA108.130000-
DOCK_SOURCE_TPSA108.130000-
DOCK_SOURCE_TPSA108.130000-
DOCK_SOURCE_TPSA108.130000-
DOCK_SOURCE_TPSA108.390000-
DOCK_SOURCE_TPSA108.130000-
DOCK_STRAIN_DELTA20.421008-
DOCK_STRAIN_DELTA19.382072-
DOCK_STRAIN_DELTA24.551150-
DOCK_STRAIN_DELTA19.509046-
DOCK_STRAIN_DELTA18.374357-
DOCK_STRAIN_DELTA26.507951-
DOCK_STRAIN_DELTA26.079267-
DOCK_STRAIN_DELTA19.240283-
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_TARGETT03-
DOCK_TARGETT08-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT16-
DOCK_TARGETT18-
DOCK_TARGETT19-
DOCK_TARGETT20-
EXACT_MASS425.140927216Da
FORMULAC22H23N3O4S-
HBA4-
HBD3-
LOGP3.309720000000002-
MOL_WEIGHT425.5100000000003g/mol
QED_SCORE0.5826945385445282-
ROTATABLE_BONDS5-
TPSA108.13A^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
T03 T03 selection_import_t03 1
native pose available
 1.1693961275555256 -25.4852 16 0.80 - Best pose
T08 T08 selection_import_t08 1
native pose available
 1.189017948925249 -32.209 13 0.68 - Best pose
T19 T19 selection_import_t19 1
native pose available
 1.6571597359003754 -26.9128 9 0.33 - Best pose
T14 T14 selection_import_t14 1
native pose available
 2.2393124046858035 -21.2791 9 0.60 - Best pose
T16 T16 selection_import_t16 1
native pose available
 2.526048550418099 -25.4495 8 0.67 - Best pose
T20 T20 selection_import_t20 1
native pose available
 2.800038419761972 -19.022 7 0.88 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.0147675137178105 -24.6469 9 0.69 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.6130192592374177 -19.6786 9 0.69 - Best 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
124 1.1693961275555256 -0.896864 -25.4852 4 17 16 0.80 0.29 0.20 0.20 - no geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 20.4 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
134 1.189017948925249 -1.09425 -32.209 4 15 13 0.68 0.33 0.40 0.40 - no geometry warning; 12 clashes; 6 protein contact clashes; 2 cofactor-context clashes Open pose
T19 — T19 1 poses · report selection_import_t19
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
102 1.6571597359003754 -1.05105 -26.9128 7 19 9 0.33 0.08 0.20 0.25 - no geometry warning; 13 clashes; 7 protein contact clashes; moderate strain Δ 26.1 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
143 2.2393124046858035 -0.767808 -21.2791 6 12 9 0.60 0.17 0.20 0.20 - no geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 24.6 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
91 2.526048550418099 -0.787681 -25.4495 5 11 8 0.67 - - - - no geometry warning; 14 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
138 2.800038419761972 -0.6671 -19.022 6 10 7 0.88 1.00 1.00 1.00 - no geometry warning; 11 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
109 3.0147675137178105 -0.829773 -24.6469 5 15 9 0.69 - - - - no geometry warning; 16 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
111 3.6130192592374177 -0.724067 -19.6786 4 12 9 0.69 - - - - no geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 26.5 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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