FAIRMol

Z18650921

ID 1056

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: Cc1cc(C(=O)CSc2nnc(-c3ccco3)o2)c(C)n1Cc1ccco1

Formula: C19H17N3O4S | MW: 383.4290000000002

LogP: 4.364240000000003 | TPSA: 87.2

HBA/HBD: 7/- | RotB: 7

InChIKey: SJMRASAWQHHYQG-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×3 H-bond acceptor O ×4

Functional group

Carbonyl Ketone Sulfide

Ring system

Furan ×2 Oxadiazole 1,3,4-Oxadiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.026610-
DOCK_BASE_INTER_RANK-0.904900-
DOCK_BASE_INTER_RANK-1.040590-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT0.000000-
DOCK_CLASH_COUNT2.000000-
DOCK_CLASH_COUNT1.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_FINAL_RANK0.527925-
DOCK_FINAL_RANK-0.373376-
DOCK_FINAL_RANK2.085224-
DOCK_GEOMETRY_ALERTok-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK1-
DOCK_GEOM_OK0-
DOCK_GEOM_OK1-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL871-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.000000-
DOCK_MAX_CLASH_OVERLAP0.605825-
DOCK_MAX_CLASH_OVERLAP0.545863-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.510897-
DOCK_PRE_RANK-0.398169-
DOCK_PRE_RANK2.059413-
DOCK_PRIMARY_POSE_ID1937-
DOCK_PRIMARY_POSE_ID2617-
DOCK_PRIMARY_POSE_ID3271-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t05-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO93;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2ccco2)o1)c1ccn(Cc2ccco2)c1-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2ccco2)o1)c1ccn(Cc2ccco2)c1-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2ccco2)o1)c1ccn(Cc2ccco2)c1-
DOCK_SCORE-25.679700-
DOCK_SCORE-20.305200-
DOCK_SCORE-24.227100-
DOCK_SCORE_INTER-27.718600-
DOCK_SCORE_INTER-24.432300-
DOCK_SCORE_INTER-28.096000-
DOCK_SCORE_INTER_KCAL-6.620477-
DOCK_SCORE_INTER_KCAL-5.835557-
DOCK_SCORE_INTER_KCAL-6.710617-
DOCK_SCORE_INTER_NORM-1.026610-
DOCK_SCORE_INTER_NORM-0.904900-
DOCK_SCORE_INTER_NORM-1.040590-
DOCK_SCORE_INTRA2.038930-
DOCK_SCORE_INTRA4.127090-
DOCK_SCORE_INTRA3.868840-
DOCK_SCORE_INTRA_KCAL0.486990-
DOCK_SCORE_INTRA_KCAL0.985739-
DOCK_SCORE_INTRA_KCAL0.924057-
DOCK_SCORE_INTRA_NORM0.075516-
DOCK_SCORE_INTRA_NORM0.152855-
DOCK_SCORE_INTRA_NORM0.143290-
DOCK_SCORE_KCAL-6.133494-
DOCK_SCORE_KCAL-4.849816-
DOCK_SCORE_KCAL-5.786546-
DOCK_SCORE_NORM-0.951099-
DOCK_SCORE_NORM-0.752045-
DOCK_SCORE_NORM-0.897301-
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_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_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H17N3O4S-
DOCK_SOURCE_FORMULAC19H17N3O4S-
DOCK_SOURCE_FORMULAC19H17N3O4S-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP4.364240-
DOCK_SOURCE_LOGP4.364240-
DOCK_SOURCE_LOGP4.364240-
DOCK_SOURCE_MW383.429000-
DOCK_SOURCE_MW383.429000-
DOCK_SOURCE_MW383.429000-
DOCK_SOURCE_NAMEZ18650921-
DOCK_SOURCE_NAMEZ18650921-
DOCK_SOURCE_NAMEZ18650921-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA87.200000-
DOCK_SOURCE_TPSA87.200000-
DOCK_SOURCE_TPSA87.200000-
DOCK_STRAIN_DELTA13.128804-
DOCK_STRAIN_DELTA19.865570-
DOCK_STRAIN_DELTA20.626401-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT03-
DOCK_TARGETT04-
DOCK_TARGETT05-
EXACT_MASS383.093977024Da
FORMULAC19H17N3O4S-
HBA7-
HBD0-
LOGP4.364240000000003-
MOL_WEIGHT383.4290000000002g/mol
QED_SCORE0.34590651870277406-
ROTATABLE_BONDS7-
TPSA87.2A^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
 -0.373376338517867 -20.3052 11 0.58 - Best pose
T03 T03 selection_import_t03 1
native pose available
 0.5279247018088151 -25.6797 15 0.75 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.0852244091878505 -24.2271 12 0.71 - 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
584 -0.373376338517867 -0.9049 -20.3052 1 11 11 0.58 0.17 0.20 0.20 - no geometry warning; 2 clashes; 1 protein contact clash; 4 cofactor-context clashes Open 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
582 0.5279247018088151 -1.02661 -25.6797 5 17 15 0.75 0.29 0.20 0.20 - no 1 protein clash 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
561 2.0852244091878505 -1.04059 -24.2271 5 13 12 0.71 0.43 0.50 0.60 - no geometry warning; 1 clash; 2 protein clashes; 3 cofactor-context clashes; moderate strain Δ 20.6 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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