FAIRMol

Z56831105

ID 1993

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

SMILES: S=c1[nH]nc(-c2ccc(Cl)cc2)n1/N=C\C=C\c1ccco1

Formula: C15H11ClN4OS | MW: 330.80000000000007

LogP: 4.401390000000003 | TPSA: 59.11

HBA/HBD: 4/1 | RotB: 4

InChIKey: ZTGMZSZSLXXWJU-IZUKZVJKSA-N

Recognized patterns

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

Bio motif

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

Functional group

Chlorine Imine Alkene

Ring system

Benzene Furan 1,2,4-Triazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.264050-
DOCK_BASE_INTER_RANK-1.399600-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK0.941218-
DOCK_FINAL_RANK2.416361-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
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:SER1121-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL2301-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.610014-
DOCK_MAX_CLASH_OVERLAP0.609481-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.379680-
DOCK_PRE_RANK0.910532-
DOCK_PRIMARY_POSE_ID8039-
DOCK_PRIMARY_POSE_ID3287-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t12-
DOCK_RESIDUE_CONTACTSA:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER112;A:TYR194;A:VAL230;D:ARG287-
DOCK_SCAFFOLDS=c1[nH]nc(-c2ccccc2)n1N=CC=Cc1ccco1-
DOCK_SCAFFOLDS=c1[nH]nc(-c2ccccc2)n1N=CC=Cc1ccco1-
DOCK_SCORE-28.122500-
DOCK_SCORE-29.749800-
DOCK_SCORE_INTER-27.809000-
DOCK_SCORE_INTER-30.791200-
DOCK_SCORE_INTER_KCAL-7.354355-
DOCK_SCORE_INTER_KCAL-6.642068-
DOCK_SCORE_INTER_NORM-1.399600-
DOCK_SCORE_INTER_NORM-1.264050-
DOCK_SCORE_INTRA-1.940770-
DOCK_SCORE_INTRA2.668680-
DOCK_SCORE_INTRA_KCAL-0.463545-
DOCK_SCORE_INTRA_KCAL0.637404-
DOCK_SCORE_INTRA_NORM-0.088217-
DOCK_SCORE_INTRA_NORM0.121303-
DOCK_SCORE_KCAL-6.716947-
DOCK_SCORE_KCAL-7.105621-
DOCK_SCORE_NORM-1.352260-
DOCK_SCORE_NORM-1.278300-
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_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC15H11ClN4OS-
DOCK_SOURCE_FORMULAC15H11ClN4OS-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_LOGP4.401390-
DOCK_SOURCE_LOGP4.401390-
DOCK_SOURCE_MW330.800000-
DOCK_SOURCE_MW330.800000-
DOCK_SOURCE_NAMEZ56831105-
DOCK_SOURCE_NAMEZ56831105-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA59.110000-
DOCK_SOURCE_TPSA59.110000-
DOCK_STRAIN_DELTA27.693605-
DOCK_STRAIN_DELTA24.000733-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT12-
DOCK_TARGETT05-
EXACT_MASS330.03420965199996Da
FORMULAC15H11ClN4OS-
HBA4-
HBD1-
LOGP4.401390000000003-
MOL_WEIGHT330.80000000000007g/mol
QED_SCORE0.569396081849515-
ROTATABLE_BONDS4-
TPSA59.11A^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
 0.941218200759125 -29.7498 10 0.59 - Best pose
T12 T12 selection_import_t12 1
native pose available
 2.4163608754298953 -28.1225 12 0.75 - 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
577 0.941218200759125 -1.26405 -29.7498 5 11 10 0.59 0.29 0.33 0.40 - no geometry warning; 6 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 24.0 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
587 2.4163608754298953 -1.3996 -28.1225 6 15 12 0.75 0.17 0.20 0.40 - no geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 27.7 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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