FAIRMol

Z49894143

ID 3225

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

SMILES: Clc1ccccc1/C=N/Nc1ncnc2sc3c(c12)CCCC3

Formula: C17H15ClN4S | MW: 342.85500000000025

LogP: 4.669500000000002 | TPSA: 50.17

HBA/HBD: 5/1 | RotB: 3

InChIKey: GHOAAQNTMSUFIF-ZVBGSRNCSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×3 H-bond donor Gatekeeper aromatic Ionizable base

Functional group

Chlorine Imine

Ring system

Benzene Pyrimidine Thiophene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.096240-
DOCK_BASE_INTER_RANK-1.194410-
DOCK_BASE_INTER_RANK-1.365440-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK1.657349-
DOCK_FINAL_RANK3.278610-
DOCK_FINAL_RANK0.828711-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE1821-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1621-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.684572-
DOCK_MAX_CLASH_OVERLAP0.684605-
DOCK_MAX_CLASH_OVERLAP0.742215-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.633397-
DOCK_PRE_RANK3.242768-
DOCK_PRE_RANK0.815498-
DOCK_PRIMARY_POSE_ID6057-
DOCK_PRIMARY_POSE_ID8791-
DOCK_PRIMARY_POSE_ID12858-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t19-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE182;B:ILE45;B:MET53;B:PHE55;B:PHE56;B:THR180;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG277;A:ASP332;A:GLU274;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PRO275;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE367;C:PRO336;C:SER162;C:SER364;C:THR335;C:THR51-
DOCK_SCAFFOLDC(=NNc1ncnc2sc3c(c12)CCCC3)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2sc3c(c12)CCCC3)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2sc3c(c12)CCCC3)c1ccccc1-
DOCK_SCORE-27.222800-
DOCK_SCORE-31.445900-
DOCK_SCORE-32.099800-
DOCK_SCORE_INTER-25.213600-
DOCK_SCORE_INTER-27.471300-
DOCK_SCORE_INTER-31.405000-
DOCK_SCORE_INTER_KCAL-6.022168-
DOCK_SCORE_INTER_KCAL-6.561410-
DOCK_SCORE_INTER_KCAL-7.500959-
DOCK_SCORE_INTER_NORM-1.096240-
DOCK_SCORE_INTER_NORM-1.194410-
DOCK_SCORE_INTER_NORM-1.365440-
DOCK_SCORE_INTRA-2.009200-
DOCK_SCORE_INTRA-3.974610-
DOCK_SCORE_INTRA-0.694812-
DOCK_SCORE_INTRA_KCAL-0.479889-
DOCK_SCORE_INTRA_KCAL-0.949320-
DOCK_SCORE_INTRA_KCAL-0.165953-
DOCK_SCORE_INTRA_NORM-0.087357-
DOCK_SCORE_INTRA_NORM-0.172809-
DOCK_SCORE_INTRA_NORM-0.030209-
DOCK_SCORE_KCAL-6.502057-
DOCK_SCORE_KCAL-7.510727-
DOCK_SCORE_KCAL-7.666909-
DOCK_SCORE_NORM-1.183600-
DOCK_SCORE_NORM-1.367210-
DOCK_SCORE_NORM-1.395650-
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_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H15ClN4S-
DOCK_SOURCE_FORMULAC17H15ClN4S-
DOCK_SOURCE_FORMULAC17H15ClN4S-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_LOGP4.669500-
DOCK_SOURCE_LOGP4.669500-
DOCK_SOURCE_LOGP4.669500-
DOCK_SOURCE_MW342.855000-
DOCK_SOURCE_MW342.855000-
DOCK_SOURCE_MW342.855000-
DOCK_SOURCE_NAMEZ49894143-
DOCK_SOURCE_NAMEZ49894143-
DOCK_SOURCE_NAMEZ49894143-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA50.170000-
DOCK_SOURCE_TPSA50.170000-
DOCK_SOURCE_TPSA50.170000-
DOCK_STRAIN_DELTA19.220423-
DOCK_STRAIN_DELTA27.200723-
DOCK_STRAIN_DELTA8.868567-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT09-
DOCK_TARGETT13-
DOCK_TARGETT19-
EXACT_MASS342.07059516Da
FORMULAC17H15ClN4S-
HBA5-
HBD1-
LOGP4.669500000000002-
MOL_WEIGHT342.85500000000025g/mol
QED_SCORE0.5555417937107542-
ROTATABLE_BONDS3-
TPSA50.17A^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
T19 T19 selection_import_t19 1
native pose available
 0.8287109049828084 -32.0998 8 0.30 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.657349021360132 -27.2228 12 0.57 - Best pose
T13 T13 selection_import_t13 1
native pose available
 3.2786100253624912 -31.4459 13 0.68 - Best pose
T19 — T19 1 poses · report selection_import_t19
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
657 0.8287109049828084 -1.36544 -32.0998 5 17 8 0.30 0.00 0.00 0.00 - no geometry warning; 11 clashes; 5 protein contact clashes; 1 cofactor-context clash Open pose
T09 — T09 1 poses · report selection_import_t09
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
639 1.657349021360132 -1.09624 -27.2228 4 16 12 0.57 0.00 0.17 0.33 - no geometry warning; 9 clashes; 11 protein contact clashes Open pose
T13 — T13 1 poses · report selection_import_t13
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
661 3.2786100253624912 -1.19441 -31.4459 10 13 13 0.68 0.67 0.71 0.71 - no geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 27.2 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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