FAIRMol

Z56784540

ID 441

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

SMILES: O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C\c1cccc2ccccc12)c1cccs1

Formula: C27H22N4O2S | MW: 466.5660000000001

LogP: 4.874000000000003 | TPSA: 86.35

HBA/HBD: 4/3 | RotB: 7

InChIKey: IZPIXNBGKAOSQJ-WRIMGEDOSA-N

Recognized patterns

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

Bio motif

Peptide backbone Hinge binder (C=O-NH) ×2 Hinge binder (NH-C=O) ×2 H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×3 Metal chelator ×2 Retro-amide

Functional group

Carbonyl ×2 Amide ×2 Secondary amine Imine

Ring system

Benzene ×3 Indole Pyrrole Thiophene Naphthalene Isoindole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.872194-
DOCK_BASE_INTER_RANK-0.883790-
DOCK_BASE_INTER_RANK-0.825589-
DOCK_BASE_INTER_RANK-0.946124-
DOCK_BASE_INTER_RANK-0.786401-
DOCK_BASE_INTER_RANK-0.805989-
DOCK_BASE_INTER_RANK-0.624245-
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_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK2.530331-
DOCK_FINAL_RANK1.989812-
DOCK_FINAL_RANK1.219244-
DOCK_FINAL_RANK1.237413-
DOCK_FINAL_RANK5.144734-
DOCK_FINAL_RANK4.377234-
DOCK_FINAL_RANK1.378750-
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:ALA101-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN1041-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
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:SER741-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL881-
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_OVERLAP0.605915-
DOCK_MAX_CLASH_OVERLAP0.605884-
DOCK_MAX_CLASH_OVERLAP0.605934-
DOCK_MAX_CLASH_OVERLAP0.635092-
DOCK_MAX_CLASH_OVERLAP0.635017-
DOCK_MAX_CLASH_OVERLAP0.635089-
DOCK_MAX_CLASH_OVERLAP0.635092-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.501214-
DOCK_PRE_RANK1.960247-
DOCK_PRE_RANK1.187319-
DOCK_PRE_RANK1.191686-
DOCK_PRE_RANK5.076955-
DOCK_PRE_RANK4.325525-
DOCK_PRE_RANK1.341635-
DOCK_PRIMARY_POSE_ID596-
DOCK_PRIMARY_POSE_ID1266-
DOCK_PRIMARY_POSE_ID3284-
DOCK_PRIMARY_POSE_ID4635-
DOCK_PRIMARY_POSE_ID8037-
DOCK_PRIMARY_POSE_ID10101-
DOCK_PRIMARY_POSE_ID12128-
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_t01-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:PRO115;A:SER111;A:SER112;A:SER227;A:TYR114;A:TYR191;A:TYR194;A:VAL230-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221;A:TYR174;A:TYR98-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:GLN104;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:GLY73;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ASN208;B:ASN245;B:GLY214;B:GLY215;B:GLY246;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=C(NC(Cc1c[nH]c2ccccc12)C(=O)NN=Cc1cccc2ccccc12)c1cccs1-
DOCK_SCAFFOLDO=C(NC(Cc1c[nH]c2ccccc12)C(=O)NN=Cc1cccc2ccccc12)c1cccs1-
DOCK_SCAFFOLDO=C(NC(Cc1c[nH]c2ccccc12)C(=O)NN=Cc1cccc2ccccc12)c1cccs1-
DOCK_SCAFFOLDO=C(NC(C=NN=Cc1cccc2ccccc12)Cc1c[nH]c2ccccc12)c1cccs1-
DOCK_SCAFFOLDO=C(NC(C=NN=Cc1cccc2ccccc12)Cc1c[nH]c2ccccc12)c1cccs1-
DOCK_SCAFFOLDO=C(NC(C=NN=Cc1cccc2ccccc12)Cc1c[nH]c2ccccc12)c1cccs1-
DOCK_SCAFFOLDO=C(NC(C=NN=Cc1cccc2ccccc12)Cc1c[nH]c2ccccc12)c1cccs1-
DOCK_SCORE-28.139200-
DOCK_SCORE-28.166700-
DOCK_SCORE-24.155700-
DOCK_SCORE-29.520600-
DOCK_SCORE-28.038700-
DOCK_SCORE-29.260800-
DOCK_SCORE-25.586300-
DOCK_SCORE_INTER-29.654600-
DOCK_SCORE_INTER-30.048900-
DOCK_SCORE_INTER-28.070000-
DOCK_SCORE_INTER-32.168200-
DOCK_SCORE_INTER-26.737600-
DOCK_SCORE_INTER-27.403600-
DOCK_SCORE_INTER-21.224300-
DOCK_SCORE_INTER_KCAL-7.082883-
DOCK_SCORE_INTER_KCAL-7.177060-
DOCK_SCORE_INTER_KCAL-6.704407-
DOCK_SCORE_INTER_KCAL-7.683246-
DOCK_SCORE_INTER_KCAL-6.386169-
DOCK_SCORE_INTER_KCAL-6.545240-
DOCK_SCORE_INTER_KCAL-5.069339-
DOCK_SCORE_INTER_NORM-0.872194-
DOCK_SCORE_INTER_NORM-0.883790-
DOCK_SCORE_INTER_NORM-0.825589-
DOCK_SCORE_INTER_NORM-0.946124-
DOCK_SCORE_INTER_NORM-0.786401-
DOCK_SCORE_INTER_NORM-0.805989-
DOCK_SCORE_INTER_NORM-0.624245-
DOCK_SCORE_INTRA1.515400-
DOCK_SCORE_INTRA1.882210-
DOCK_SCORE_INTRA3.914300-
DOCK_SCORE_INTRA2.647560-
DOCK_SCORE_INTRA-1.301070-
DOCK_SCORE_INTRA-1.857130-
DOCK_SCORE_INTRA-4.361960-
DOCK_SCORE_INTRA_KCAL0.361947-
DOCK_SCORE_INTRA_KCAL0.449558-
DOCK_SCORE_INTRA_KCAL0.934915-
DOCK_SCORE_INTRA_KCAL0.632359-
DOCK_SCORE_INTRA_KCAL-0.310755-
DOCK_SCORE_INTRA_KCAL-0.443568-
DOCK_SCORE_INTRA_KCAL-1.041837-
DOCK_SCORE_INTRA_NORM0.044571-
DOCK_SCORE_INTRA_NORM0.055359-
DOCK_SCORE_INTRA_NORM0.115126-
DOCK_SCORE_INTRA_NORM0.077869-
DOCK_SCORE_INTRA_NORM-0.038267-
DOCK_SCORE_INTRA_NORM-0.054622-
DOCK_SCORE_INTRA_NORM-0.128293-
DOCK_SCORE_KCAL-6.720935-
DOCK_SCORE_KCAL-6.727504-
DOCK_SCORE_KCAL-5.769492-
DOCK_SCORE_KCAL-7.050877-
DOCK_SCORE_KCAL-6.696931-
DOCK_SCORE_KCAL-6.988825-
DOCK_SCORE_KCAL-6.111185-
DOCK_SCORE_NORM-0.827624-
DOCK_SCORE_NORM-0.828431-
DOCK_SCORE_NORM-0.710463-
DOCK_SCORE_NORM-0.868254-
DOCK_SCORE_NORM-0.824668-
DOCK_SCORE_NORM-0.860611-
DOCK_SCORE_NORM-0.752538-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC27H22N4O2S-
DOCK_SOURCE_FORMULAC27H22N4O2S-
DOCK_SOURCE_FORMULAC27H22N4O2S-
DOCK_SOURCE_FORMULAC27H22N4O2S-
DOCK_SOURCE_FORMULAC27H22N4O2S-
DOCK_SOURCE_FORMULAC27H22N4O2S-
DOCK_SOURCE_FORMULAC27H22N4O2S-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
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_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP4.874000-
DOCK_SOURCE_LOGP4.874000-
DOCK_SOURCE_LOGP4.874000-
DOCK_SOURCE_LOGP5.714300-
DOCK_SOURCE_LOGP5.714300-
DOCK_SOURCE_LOGP5.714300-
DOCK_SOURCE_LOGP5.714300-
DOCK_SOURCE_MW466.566000-
DOCK_SOURCE_MW466.566000-
DOCK_SOURCE_MW466.566000-
DOCK_SOURCE_MW466.566000-
DOCK_SOURCE_MW466.566000-
DOCK_SOURCE_MW466.566000-
DOCK_SOURCE_MW466.566000-
DOCK_SOURCE_NAMEZ56784540-
DOCK_SOURCE_NAMEZ56784540-
DOCK_SOURCE_NAMEZ56784540-
DOCK_SOURCE_NAMEZ56784540-
DOCK_SOURCE_NAMEZ56784540-
DOCK_SOURCE_NAMEZ56784540-
DOCK_SOURCE_NAMEZ56784540-
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_TPSA86.350000-
DOCK_SOURCE_TPSA86.350000-
DOCK_SOURCE_TPSA86.350000-
DOCK_SOURCE_TPSA89.840000-
DOCK_SOURCE_TPSA89.840000-
DOCK_SOURCE_TPSA89.840000-
DOCK_SOURCE_TPSA89.840000-
DOCK_STRAIN_DELTA22.957335-
DOCK_STRAIN_DELTA23.259190-
DOCK_STRAIN_DELTA24.799863-
DOCK_STRAIN_DELTA32.629974-
DOCK_STRAIN_DELTA42.880977-
DOCK_STRAIN_DELTA35.605120-
DOCK_STRAIN_DELTA27.945751-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT05-
DOCK_TARGETT07-
DOCK_TARGETT12-
DOCK_TARGETT15-
DOCK_TARGETT18-
EXACT_MASS466.14634694399996Da
FORMULAC27H22N4O2S-
HBA4-
HBD3-
LOGP4.874000000000003-
MOL_WEIGHT466.5660000000001g/mol
QED_SCORE0.23599993567034777-
ROTATABLE_BONDS7-
TPSA86.35A^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
 1.21924446113001 -24.1557 11 0.65 - Best pose
T07 T07 selection_import_t07 1
native pose available
 1.2374133435758157 -29.5206 14 0.74 - Best pose
T18 T18 selection_import_t18 1
native pose available
 1.3787497362240406 -25.5863 9 0.69 - Best pose
T02 T02 selection_import_t02 1
native pose available
 1.989812337083393 -28.1667 15 0.71 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.5303307627247644 -28.1392 15 0.71 - Best pose
T15 T15 selection_import_t15 1
native pose available
 4.3772337826415235 -29.2608 10 0.77 - Best pose
T12 T12 selection_import_t12 1
native pose available
 5.144733837029786 -28.0387 11 0.69 - 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
574 1.21924446113001 -0.825589 -24.1557 5 13 11 0.65 0.29 0.33 0.40 - no geometry warning; 11 clashes; 5 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 24.8 Open 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
572 1.2374133435758157 -0.946124 -29.5206 0 16 14 0.74 0.00 0.00 0.00 - no geometry warning; 16 clashes; 3 protein contact clashes; high strain Δ 32.6 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
607 1.3787497362240406 -0.624245 -25.5863 7 13 9 0.69 - - - - no geometry warning; 13 clashes; 3 protein contact clashes; moderate strain Δ 27.9 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
588 1.989812337083393 -0.88379 -28.1667 2 19 15 0.71 0.00 0.00 0.00 - no geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 23.3 Open pose
T01 — T01 1 poses · report selection_import_t01
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
596 2.5303307627247644 -0.872194 -28.1392 4 19 15 0.71 0.00 0.00 0.00 - no geometry warning; 14 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 23.0 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
615 4.3772337826415235 -0.805989 -29.2608 7 15 10 0.77 - - - - no geometry warning; 15 clashes; 2 protein clashes; high strain Δ 35.6 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
585 5.144733837029786 -0.786401 -28.0387 9 13 11 0.69 0.33 0.30 0.40 - no geometry warning; 14 clashes; 3 protein clashes; high strain Δ 42.9 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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