FAIRMol

Z30201775

ID 1179

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

SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)cc2)n1

Formula: C28H23N5O3S | MW: 509.59100000000024

LogP: 5.361740000000005 | TPSA: 113.94

HBA/HBD: 6/2 | RotB: 6

InChIKey: ZKZJBGVZECGCQS-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor N Clear highlight

Bio motif

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

Functional group

Carbonyl Amide Secondary amine Sulfonamide

Ring system

Benzene ×3 Pyridine Quinoline Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.850133-
DOCK_BASE_INTER_RANK-0.787390-
DOCK_BASE_INTER_RANK-0.744048-
DOCK_BASE_INTER_RANK-0.722626-
DOCK_BASE_INTER_RANK-0.711709-
DOCK_BASE_INTER_RANK-0.919529-
DOCK_BASE_INTER_RANK-0.556151-
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_COUNT18.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT21.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK1.789112-
DOCK_FINAL_RANK2.921317-
DOCK_FINAL_RANK1.885454-
DOCK_FINAL_RANK2.392845-
DOCK_FINAL_RANK3.541395-
DOCK_FINAL_RANK1.912824-
DOCK_FINAL_RANK3.472551-
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:ALA321-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1391-
DOCK_IFP::A:ASP2321-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU181-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO501-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IFP::C:ARG2221-
DOCK_IFP::C:ARG2281-
DOCK_IFP::C:GLN1651-
DOCK_IFP::C:GLY1961-
DOCK_IFP::C:GLY1971-
DOCK_IFP::C:GLY2861-
DOCK_IFP::C:ILE2851-
DOCK_IFP::C:LEU2271-
DOCK_IFP::C:LEU3321-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1981-
DOCK_IFP::C:PHE2301-
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_MAX_CLASH_OVERLAP0.677130-
DOCK_MAX_CLASH_OVERLAP0.710515-
DOCK_MAX_CLASH_OVERLAP0.677073-
DOCK_MAX_CLASH_OVERLAP0.649358-
DOCK_MAX_CLASH_OVERLAP0.649336-
DOCK_MAX_CLASH_OVERLAP0.639781-
DOCK_MAX_CLASH_OVERLAP0.677245-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.740871-
DOCK_PRE_RANK2.880362-
DOCK_PRE_RANK1.822402-
DOCK_PRE_RANK2.351886-
DOCK_PRE_RANK3.481524-
DOCK_PRE_RANK1.869386-
DOCK_PRE_RANK3.435923-
DOCK_PRIMARY_POSE_ID1955-
DOCK_PRIMARY_POSE_ID3298-
DOCK_PRIMARY_POSE_ID7385-
DOCK_PRIMARY_POSE_ID8047-
DOCK_PRIMARY_POSE_ID9393-
DOCK_PRIMARY_POSE_ID12801-
DOCK_PRIMARY_POSE_ID13482-
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_t05-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO50;A:PRO88;A:SER86;A:THR54;A:THR83;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP232;A:LEU18;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:SER227;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:ASN193;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:ASP139;A:HIS105;A:HIS141;A:TYR97;B:ARG116;B:ARG46;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG242;A:ASN20;A:ASP243;A:ASP385;A:ASP47;A:GLN341;A:LEU25;A:LEU382;A:LYS51;A:SER282;A:THR21;A:THR241;A:THR285-
DOCK_RESIDUE_CONTACTSC:ARG222;C:ARG228;C:GLN165;C:GLY196;C:GLY197;C:GLY286;C:ILE285;C:LEU227;C:LEU332;C:MET333;C:NDP800;C:PHE198;C:PHE230-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:LYS410;A:PHE396;A:PRO398;A:PRO462;A:SER395;A:SER470;A:THR397;A:THR463-
DOCK_SCAFFOLDO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(-c2ccccc2)nc2ccccc12-
DOCK_SCAFFOLDO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(-c2ccccc2)nc2ccccc12-
DOCK_SCAFFOLDO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(-c2ccccc2)nc2ccccc12-
DOCK_SCAFFOLDO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(-c2ccccc2)nc2ccccc12-
DOCK_SCAFFOLDO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(-c2ccccc2)nc2ccccc12-
DOCK_SCAFFOLDO=C(Nc1ccc(S(=O)(=O)N=c2nccc[nH]2)cc1)c1cc(-c2ccccc2)nc2ccccc12-
DOCK_SCAFFOLDO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(-c2ccccc2)nc2ccccc12-
DOCK_SCORE-27.609900-
DOCK_SCORE-27.433400-
DOCK_SCORE-18.779400-
DOCK_SCORE-24.980600-
DOCK_SCORE-22.397700-
DOCK_SCORE-32.638500-
DOCK_SCORE-19.361300-
DOCK_SCORE_INTER-31.454900-
DOCK_SCORE_INTER-29.133400-
DOCK_SCORE_INTER-27.529800-
DOCK_SCORE_INTER-26.737200-
DOCK_SCORE_INTER-26.333200-
DOCK_SCORE_INTER-34.022600-
DOCK_SCORE_INTER-20.577600-
DOCK_SCORE_INTER_KCAL-7.512877-
DOCK_SCORE_INTER_KCAL-6.958396-
DOCK_SCORE_INTER_KCAL-6.575383-
DOCK_SCORE_INTER_KCAL-6.386073-
DOCK_SCORE_INTER_KCAL-6.289579-
DOCK_SCORE_INTER_KCAL-8.126162-
DOCK_SCORE_INTER_KCAL-4.914877-
DOCK_SCORE_INTER_NORM-0.850133-
DOCK_SCORE_INTER_NORM-0.787390-
DOCK_SCORE_INTER_NORM-0.744048-
DOCK_SCORE_INTER_NORM-0.722626-
DOCK_SCORE_INTER_NORM-0.711709-
DOCK_SCORE_INTER_NORM-0.919529-
DOCK_SCORE_INTER_NORM-0.556151-
DOCK_SCORE_INTRA3.845050-
DOCK_SCORE_INTRA1.700080-
DOCK_SCORE_INTRA8.750400-
DOCK_SCORE_INTRA1.756530-
DOCK_SCORE_INTRA3.935490-
DOCK_SCORE_INTRA1.384090-
DOCK_SCORE_INTRA1.216290-
DOCK_SCORE_INTRA_KCAL0.918375-
DOCK_SCORE_INTRA_KCAL0.406057-
DOCK_SCORE_INTRA_KCAL2.089998-
DOCK_SCORE_INTRA_KCAL0.419540-
DOCK_SCORE_INTRA_KCAL0.939976-
DOCK_SCORE_INTRA_KCAL0.330584-
DOCK_SCORE_INTRA_KCAL0.290506-
DOCK_SCORE_INTRA_NORM0.103920-
DOCK_SCORE_INTRA_NORM0.045948-
DOCK_SCORE_INTRA_NORM0.236497-
DOCK_SCORE_INTRA_NORM0.047474-
DOCK_SCORE_INTRA_NORM0.106365-
DOCK_SCORE_INTRA_NORM0.037408-
DOCK_SCORE_INTRA_NORM0.032873-
DOCK_SCORE_KCAL-6.594514-
DOCK_SCORE_KCAL-6.552358-
DOCK_SCORE_KCAL-4.485385-
DOCK_SCORE_KCAL-5.966516-
DOCK_SCORE_KCAL-5.349601-
DOCK_SCORE_KCAL-7.795575-
DOCK_SCORE_KCAL-4.624369-
DOCK_SCORE_NORM-0.746213-
DOCK_SCORE_NORM-0.741442-
DOCK_SCORE_NORM-0.507551-
DOCK_SCORE_NORM-0.675153-
DOCK_SCORE_NORM-0.605345-
DOCK_SCORE_NORM-0.882121-
DOCK_SCORE_NORM-0.523278-
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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_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_FORMULAC28H23N5O3S-
DOCK_SOURCE_FORMULAC28H23N5O3S-
DOCK_SOURCE_FORMULAC28H23N5O3S-
DOCK_SOURCE_FORMULAC28H23N5O3S-
DOCK_SOURCE_FORMULAC28H23N5O3S-
DOCK_SOURCE_FORMULAC28H23N5O3S-
DOCK_SOURCE_FORMULAC28H23N5O3S-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA5.000000-
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_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP5.361740-
DOCK_SOURCE_LOGP5.361740-
DOCK_SOURCE_LOGP5.361740-
DOCK_SOURCE_LOGP5.361740-
DOCK_SOURCE_LOGP5.361740-
DOCK_SOURCE_LOGP4.783640-
DOCK_SOURCE_LOGP5.361740-
DOCK_SOURCE_MW509.591000-
DOCK_SOURCE_MW509.591000-
DOCK_SOURCE_MW509.591000-
DOCK_SOURCE_MW509.591000-
DOCK_SOURCE_MW509.591000-
DOCK_SOURCE_MW509.591000-
DOCK_SOURCE_MW509.591000-
DOCK_SOURCE_NAMEZ30201775-
DOCK_SOURCE_NAMEZ30201775-
DOCK_SOURCE_NAMEZ30201775-
DOCK_SOURCE_NAMEZ30201775-
DOCK_SOURCE_NAMEZ30201775-
DOCK_SOURCE_NAMEZ30201775-
DOCK_SOURCE_NAMEZ30201775-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA113.940000-
DOCK_SOURCE_TPSA113.940000-
DOCK_SOURCE_TPSA113.940000-
DOCK_SOURCE_TPSA113.940000-
DOCK_SOURCE_TPSA113.940000-
DOCK_SOURCE_TPSA117.170000-
DOCK_SOURCE_TPSA113.940000-
DOCK_STRAIN_DELTA33.903424-
DOCK_STRAIN_DELTA30.103883-
DOCK_STRAIN_DELTA40.825967-
DOCK_STRAIN_DELTA30.105742-
DOCK_STRAIN_DELTA39.407228-
DOCK_STRAIN_DELTA31.437196-
DOCK_STRAIN_DELTA27.662602-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT03-
DOCK_TARGETT05-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT14-
DOCK_TARGETT19-
DOCK_TARGETT20-
EXACT_MASS509.15216059600004Da
FORMULAC28H23N5O3S-
HBA6-
HBD2-
LOGP5.361740000000005-
MOL_WEIGHT509.59100000000024g/mol
QED_SCORE0.31845684942985775-
ROTATABLE_BONDS6-
TPSA113.94A^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
 1.7891122435833013 -27.6099 15 0.75 - Best pose
T11 T11 selection_import_t11 1
native pose available
 1.8854541359846666 -18.7794 13 0.72 - Best pose
T19 T19 selection_import_t19 1
native pose available
 1.912824126418511 -32.6385 11 0.41 - Best pose
T12 T12 selection_import_t12 1
native pose available
 2.3928452038013317 -24.9806 15 0.94 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.9213174943752986 -27.4334 12 0.71 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.4725507700301645 -19.3613 7 0.88 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.5413949258232296 -22.3977 9 0.60 - 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
600 1.7891122435833013 -0.850133 -27.6099 4 17 15 0.75 0.14 0.20 0.20 - no geometry warning; 18 clashes; 4 protein contact clashes; high strain Δ 33.9 Open pose
T11 — T11 1 poses · report selection_import_t11
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
611 1.8854541359846666 -0.744048 -18.7794 1 19 13 0.72 0.00 0.00 0.00 - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 40.8 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
600 1.912824126418511 -0.919529 -32.6385 7 13 11 0.41 0.17 0.60 0.50 - no geometry warning; 19 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 31.4 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
595 2.3928452038013317 -0.722626 -24.9806 6 18 15 0.94 0.33 0.30 0.30 - no geometry warning; 21 clashes; 5 protein contact clashes; high strain Δ 30.1 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
588 2.9213174943752986 -0.78739 -27.4334 4 14 12 0.71 0.29 0.33 0.40 - no geometry warning; 20 clashes; 1 protein clash; 6 cofactor-context clashes; high strain Δ 30.1 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
603 3.4725507700301645 -0.556151 -19.3613 3 13 7 0.88 0.00 0.00 0.00 - no geometry warning; 20 clashes; 1 protein clash; moderate strain Δ 27.7 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
585 3.5413949258232296 -0.711709 -22.3977 8 14 9 0.60 0.17 0.20 0.20 - no geometry warning; 19 clashes; 1 protein clash; high strain Δ 39.4 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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