FAIRMol

Z27116094

ID 629

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: CSc1cccc(N2C[C@@H](C(=O)NCCN3C(=O)S/C(=C/c4cccnc4)C3=O)CC2=O)c1

Formula: C23H22N4O4S2 | MW: 482.5870000000003

LogP: 3.009100000000002 | TPSA: 99.67999999999999

HBA/HBD: 7/1 | RotB: 7

InChIKey: BNJQKZDJELTZGU-JJLFXSABSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

Acrylamide Michael acceptor Hinge binder (C=O-NH) Hinge binder (NH-C=O) N-Methyl amide ×6 H-bond acceptor N ×3 H-bond acceptor O ×4 H-bond donor Gatekeeper aromatic Michael acceptor (extended) β-Turn mimetic Metal chelator ×4 P-gp efflux flag ×2

Functional group

Carbonyl ×4 Amide ×4 Secondary amine Tertiary amine ×2 Lactam ×3 Imide Sulfide ×2 Enone Thioester Alkene

Ring system

Benzene Pyridine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.879258-
DOCK_BASE_INTER_RANK-0.669663-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID10-
DOCK_FINAL_RANK5.207639-
DOCK_FINAL_RANK4.906032-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:SER741-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.652305-
DOCK_MAX_CLASH_OVERLAP0.652324-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK4.700008-
DOCK_PRE_RANK4.244321-
DOCK_PRIMARY_POSE_ID5812-
DOCK_PRIMARY_POSE_ID24400-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
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:PRO93;A:THR180;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:SER74-
DOCK_SCAFFOLDO=C(NCCN1C(=O)SC(=Cc2cccnc2)C1=O)C1CC(=O)N(c2ccccc2)C1-
DOCK_SCAFFOLDO=C(NCCN1C(=O)SC(=Cc2cccnc2)C1=O)C1CC(=O)N(c2ccccc2)C1-
DOCK_SCORE-25.560100-
DOCK_SCORE-26.946800-
DOCK_SCORE_INTER-29.015500-
DOCK_SCORE_INTER-22.098900-
DOCK_SCORE_INTER_KCAL-6.930236-
DOCK_SCORE_INTER_KCAL-5.278234-
DOCK_SCORE_INTER_NORM-0.879258-
DOCK_SCORE_INTER_NORM-0.669663-
DOCK_SCORE_INTRA3.455390-
DOCK_SCORE_INTRA-4.847910-
DOCK_SCORE_INTRA_KCAL0.825306-
DOCK_SCORE_INTRA_KCAL-1.157904-
DOCK_SCORE_INTRA_NORM0.104709-
DOCK_SCORE_INTRA_NORM-0.146906-
DOCK_SCORE_KCAL-6.104928-
DOCK_SCORE_KCAL-6.436135-
DOCK_SCORE_NORM-0.774549-
DOCK_SCORE_NORM-0.816570-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FORMULAC23H22N4O4S2-
DOCK_SOURCE_FORMULAC23H22N4O4S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP3.009100-
DOCK_SOURCE_LOGP3.009100-
DOCK_SOURCE_MW482.587000-
DOCK_SOURCE_MW482.587000-
DOCK_SOURCE_NAMEZ27116094-
DOCK_SOURCE_NAMEZ27116094-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA99.680000-
DOCK_SOURCE_TPSA99.680000-
DOCK_STRAIN_DELTA20.460522-
DOCK_STRAIN_DELTA23.028515-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT12-
EXACT_MASS482.10824718399994Da
FORMULAC23H22N4O4S2-
HBA7-
HBD1-
LOGP3.009100000000002-
MOL_WEIGHT482.5870000000003g/mol
QED_SCORE0.47834012628019523-
ROTATABLE_BONDS7-
TPSA99.67999999999999A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
T12 T12 dockmulti_91311c650f2e_T12 4
native pose available
 4.906031688805453 -26.9468 12 0.75 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 4
native pose available
 5.207639185251139 -25.5601 18 0.90 - Best pose
T12 — T12 4 poses · report dockmulti_91311c650f2e_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
1457 4.906031688805453 -0.669663 -26.9468 6 15 12 0.75 0.25 0.30 0.30 - no geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 23.0 Open pose
1458 6.580788726601197 -0.701459 -25.1583 9 15 13 0.81 0.42 0.40 0.40 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 26.5 Open pose
1460 8.394332398327112 -0.634846 -20.4106 9 16 13 0.81 0.42 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 26.0 Open pose
1459 57.965277207560135 -0.795828 -27.2022 9 19 15 0.94 0.25 0.40 0.60 - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
T03 — T03 4 poses · report dockmulti_91311c650f2e_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
2494 5.207639185251139 -0.879258 -25.5601 1 20 18 0.90 0.00 0.00 0.00 - no geometry warning; 8 clashes; 12 protein contact clashes; high strain Δ 20.5 Open pose
2495 5.903285916986687 -0.803865 -31.1707 4 14 10 0.50 0.29 0.20 0.20 - no geometry warning; 9 clashes; 14 protein contact clashes; moderate strain Δ 19.0 Open pose
2497 5.963036697586649 -0.681133 -22.5039 2 19 19 0.95 0.14 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 34.8 Open pose
2496 55.08975206216331 -0.673061 -25.3774 1 19 18 0.90 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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⚗ AI Structural Analysis

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