FAIRMol

Z49724748

ID 957

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (5)
2D structure

SMILES: Cc1cc(SCC(=O)N/N=C/c2ccc(O)c(O)c2O)c(C)cc1Br

Formula: C17H17BrN2O4S | MW: 425.3040000000001

LogP: 3.4251400000000025 | TPSA: 102.15

HBA/HBD: 6/4 | RotB: 5

InChIKey: MHXNCTXMKNIAOZ-FBCYGCLPSA-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

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

Functional group

Carbonyl Amide Phenol ×3 Bromine Sulfide Imine

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.145370-
DOCK_BASE_INTER_RANK-1.018190-
DOCK_BASE_INTER_RANK-0.936152-
DOCK_BASE_INTER_RANK-1.074900-
DOCK_BASE_INTER_RANK-0.996353-
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_COUNT10.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK2.628436-
DOCK_FINAL_RANK1.350114-
DOCK_FINAL_RANK2.029533-
DOCK_FINAL_RANK2.030759-
DOCK_FINAL_RANK4.031492-
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_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:ALA341-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO2341-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL2371-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL91-
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_OVERLAP0.699509-
DOCK_MAX_CLASH_OVERLAP0.618389-
DOCK_MAX_CLASH_OVERLAP0.661324-
DOCK_MAX_CLASH_OVERLAP0.627320-
DOCK_MAX_CLASH_OVERLAP0.617745-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.594823-
DOCK_PRE_RANK1.313748-
DOCK_PRE_RANK2.006110-
DOCK_PRE_RANK1.986530-
DOCK_PRE_RANK4.004355-
DOCK_PRIMARY_POSE_ID1244-
DOCK_PRIMARY_POSE_ID2585-
DOCK_PRIMARY_POSE_ID3921-
DOCK_PRIMARY_POSE_ID7339-
DOCK_PRIMARY_POSE_ID9353-
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_t04-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t14-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:PRO234;A:SER111;A:TYR194;A:VAL230;A:VAL237-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:THR184;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ASN125;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:THR241;A:VAL336-
DOCK_SCAFFOLDO=C(CSc1ccccc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccccc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccccc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccccc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccccc1)NN=Cc1ccccc1-
DOCK_SCORE-25.519900-
DOCK_SCORE-25.915600-
DOCK_SCORE-20.985800-
DOCK_SCORE-23.667600-
DOCK_SCORE-24.549800-
DOCK_SCORE_INTER-28.634400-
DOCK_SCORE_INTER-25.454700-
DOCK_SCORE_INTER-23.403800-
DOCK_SCORE_INTER-26.872500-
DOCK_SCORE_INTER-24.908800-
DOCK_SCORE_INTER_KCAL-6.839212-
DOCK_SCORE_INTER_KCAL-6.079753-
DOCK_SCORE_INTER_KCAL-5.589904-
DOCK_SCORE_INTER_KCAL-6.418389-
DOCK_SCORE_INTER_KCAL-5.949367-
DOCK_SCORE_INTER_NORM-1.145370-
DOCK_SCORE_INTER_NORM-1.018190-
DOCK_SCORE_INTER_NORM-0.936152-
DOCK_SCORE_INTER_NORM-1.074900-
DOCK_SCORE_INTER_NORM-0.996353-
DOCK_SCORE_INTRA3.114420-
DOCK_SCORE_INTRA-0.460944-
DOCK_SCORE_INTRA1.311550-
DOCK_SCORE_INTRA3.204920-
DOCK_SCORE_INTRA0.359046-
DOCK_SCORE_INTRA_KCAL0.743867-
DOCK_SCORE_INTRA_KCAL-0.110095-
DOCK_SCORE_INTRA_KCAL0.313258-
DOCK_SCORE_INTRA_KCAL0.765482-
DOCK_SCORE_INTRA_KCAL0.085757-
DOCK_SCORE_INTRA_NORM0.124577-
DOCK_SCORE_INTRA_NORM-0.018438-
DOCK_SCORE_INTRA_NORM0.052462-
DOCK_SCORE_INTRA_NORM0.128197-
DOCK_SCORE_INTRA_NORM0.014362-
DOCK_SCORE_KCAL-6.095326-
DOCK_SCORE_KCAL-6.189837-
DOCK_SCORE_KCAL-5.012374-
DOCK_SCORE_KCAL-5.652912-
DOCK_SCORE_KCAL-5.863622-
DOCK_SCORE_NORM-1.020800-
DOCK_SCORE_NORM-1.036620-
DOCK_SCORE_NORM-0.839431-
DOCK_SCORE_NORM-0.946705-
DOCK_SCORE_NORM-0.981991-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR1.106490-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.044260-
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_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_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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H17BrN2O4S-
DOCK_SOURCE_FORMULAC17H17BrN2O4S-
DOCK_SOURCE_FORMULAC17H17BrN2O4S-
DOCK_SOURCE_FORMULAC17H17BrN2O4S-
DOCK_SOURCE_FORMULAC17H17BrN2O4S-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP3.425140-
DOCK_SOURCE_LOGP3.425140-
DOCK_SOURCE_LOGP3.425140-
DOCK_SOURCE_LOGP3.425140-
DOCK_SOURCE_LOGP3.425140-
DOCK_SOURCE_MW425.304000-
DOCK_SOURCE_MW425.304000-
DOCK_SOURCE_MW425.304000-
DOCK_SOURCE_MW425.304000-
DOCK_SOURCE_MW425.304000-
DOCK_SOURCE_NAMEZ49724748-
DOCK_SOURCE_NAMEZ49724748-
DOCK_SOURCE_NAMEZ49724748-
DOCK_SOURCE_NAMEZ49724748-
DOCK_SOURCE_NAMEZ49724748-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA102.150000-
DOCK_SOURCE_TPSA102.150000-
DOCK_SOURCE_TPSA102.150000-
DOCK_SOURCE_TPSA102.150000-
DOCK_SOURCE_TPSA102.150000-
DOCK_STRAIN_DELTA25.856729-
DOCK_STRAIN_DELTA27.509492-
DOCK_STRAIN_DELTA18.806081-
DOCK_STRAIN_DELTA31.853064-
DOCK_STRAIN_DELTA21.584652-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT04-
DOCK_TARGETT06-
DOCK_TARGETT11-
DOCK_TARGETT14-
EXACT_MASS424.009240124Da
FORMULAC17H17BrN2O4S-
HBA6-
HBD4-
LOGP3.4251400000000025-
MOL_WEIGHT425.3040000000001g/mol
QED_SCORE0.25455482056791323-
ROTATABLE_BONDS5-
TPSA102.15A^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
T04 T04 selection_import_t04 1
native pose available
 1.3501140840050618 -25.9156 10 0.53 - Best pose
T06 T06 selection_import_t06 1
native pose available
 2.0295329412415035 -20.9858 15 0.71 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.030758577953551 -23.6676 11 0.61 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.6284363448160746 -25.5199 17 0.81 - Best pose
T14 T14 selection_import_t14 1
native pose available
 4.031491655979357 -24.5498 7 0.47 - Best pose
T04 — T04 1 poses · report selection_import_t04
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
552 1.3501140840050618 -1.01819 -25.9156 7 12 10 0.53 0.33 0.20 0.40 - no geometry warning; 8 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 27.5 Open pose
T06 — T06 1 poses · report selection_import_t06
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
535 2.0295329412415035 -0.936152 -20.9858 3 17 15 0.71 0.00 0.00 0.00 - no geometry warning; 10 clashes; 1 protein clash 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
565 2.030758577953551 -1.0749 -23.6676 5 15 11 0.61 0.20 0.20 0.25 - no geometry warning; 11 clashes; 1 protein clash; high strain Δ 31.9 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
566 2.6284363448160746 -1.14537 -25.5199 7 17 17 0.81 0.00 0.00 0.00 - no geometry warning; 10 clashes; 2 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 25.9 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
545 4.031491655979357 -0.996353 -24.5498 9 10 7 0.47 0.33 0.40 0.40 - no geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 21.6 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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