FAIRMol

Z56802793

ID 763

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (5)
2D structure

SMILES: Cn1c(CSc2nc3ccccc3s2)n[nH]c1=S

Formula: C11H10N4S3 | MW: 294.43000000000006

LogP: 3.379690000000002 | TPSA: 46.5

HBA/HBD: 5/1 | RotB: 3

InChIKey: KVNBVHCJAUXKPJ-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×4 H-bond donor Gatekeeper aromatic

Functional group

Sulfide

Ring system

Benzene Benzothiazole 1,2,4-Triazole Thiazole
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.381090-
DOCK_BASE_INTER_RANK-1.292710-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID10-
DOCK_FINAL_RANK1.343535-
DOCK_FINAL_RANK1.807805-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
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_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.624180-
DOCK_MAX_CLASH_OVERLAP0.624155-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK1.314433-
DOCK_PRE_RANK1.669373-
DOCK_PRIMARY_POSE_ID7636-
DOCK_PRIMARY_POSE_ID24442-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:TYR191;A:TYR194-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_SCAFFOLDS=c1[nH]nc(CSc2nc3ccccc3s2)[nH]1-
DOCK_SCAFFOLDS=c1[nH]nc(CSc2nc3ccccc3s2)[nH]1-
DOCK_SCORE-23.864700-
DOCK_SCORE-20.439900-
DOCK_SCORE_INTER-24.859600-
DOCK_SCORE_INTER-23.268800-
DOCK_SCORE_INTER_KCAL-5.937616-
DOCK_SCORE_INTER_KCAL-5.557660-
DOCK_SCORE_INTER_NORM-1.381090-
DOCK_SCORE_INTER_NORM-1.292710-
DOCK_SCORE_INTRA0.994872-
DOCK_SCORE_INTRA2.828860-
DOCK_SCORE_INTRA_KCAL0.237621-
DOCK_SCORE_INTRA_KCAL0.675662-
DOCK_SCORE_INTRA_NORM0.055271-
DOCK_SCORE_INTRA_NORM0.157159-
DOCK_SCORE_KCAL-5.699988-
DOCK_SCORE_KCAL-4.881988-
DOCK_SCORE_NORM-1.325820-
DOCK_SCORE_NORM-1.135550-
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_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FORMULAC11H10N4S3-
DOCK_SOURCE_FORMULAC11H10N4S3-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS18.000000-
DOCK_SOURCE_HEAVY_ATOMS18.000000-
DOCK_SOURCE_LOGP3.379690-
DOCK_SOURCE_LOGP3.379690-
DOCK_SOURCE_MW294.430000-
DOCK_SOURCE_MW294.430000-
DOCK_SOURCE_NAMEZ56802793-
DOCK_SOURCE_NAMEZ56802793-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA46.500000-
DOCK_SOURCE_TPSA46.500000-
DOCK_STRAIN_DELTA12.485040-
DOCK_STRAIN_DELTA14.307205-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT04-
DOCK_TARGETT12-
EXACT_MASS294.00675931999996Da
FORMULAC11H10N4S3-
HBA5-
HBD1-
LOGP3.379690000000002-
MOL_WEIGHT294.43000000000006g/mol
QED_SCORE0.5940189968452856-
ROTATABLE_BONDS3-
TPSA46.5A^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
T04 T04 dockmulti_91311c650f2e_T04 3
native pose available
 1.343535483882045 -23.8647 9 0.47 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 2
native pose available
 1.8078054604477103 -20.4399 15 0.94 - Best pose
T04 — T04 3 poses · report dockmulti_91311c650f2e_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
1049 1.343535483882045 -1.38109 -23.8647 1 9 9 0.47 0.00 0.00 0.00 - no geometry warning; 3 clashes; 5 protein contact clashes; moderate strain Δ 12.5 Open pose
1051 4.012611040853752 -1.47357 -25.319 3 11 11 0.58 0.33 0.40 0.40 - yes excluded; geometry warning; 3 clashes; 1 protein clash; moderate strain Δ 18.6 Open pose
1050 5.5690924832139475 -1.46121 -26.4522 7 11 11 0.58 0.67 0.60 0.60 - yes excluded; geometry warning; 4 clashes; 2 protein clashes; moderate strain Δ 15.7 Open pose
T12 — T12 2 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
1499 1.8078054604477103 -1.29271 -20.4399 6 16 15 0.94 0.25 0.40 0.50 - no geometry warning; 3 clashes; 6 protein contact clashes; moderate strain Δ 14.3 Open pose
1500 5.706484496626676 -1.51574 -25.6489 10 16 16 1.00 0.50 0.40 0.40 - yes excluded; geometry warning; 3 clashes; 2 protein clashes; high strain Δ 25.5 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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