FAIRMol

Z215393742

ID 759

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

SMILES: c1ccc2[nH]c(CSc3ncnc4c3oc3ccccc34)nc2c1

Formula: C18H12N4OS | MW: 332.3880000000001

LogP: 4.544600000000003 | TPSA: 67.6

HBA/HBD: 5/1 | RotB: 3

InChIKey: VXLSYPVPTOYMJS-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor N Clear highlight

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×4 H-bond acceptor O H-bond donor Gatekeeper aromatic ×2

Functional group

Sulfide

Ring system

Benzene ×2 Benzimidazole Furan Imidazole Pyrimidine Benzofuran

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.139050-
DOCK_BASE_INTER_RANK-1.041590-
DOCK_BASE_INTER_RANK-1.348510-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID8-
DOCK_FINAL_RANK1.211083-
DOCK_FINAL_RANK0.129042-
DOCK_FINAL_RANK0.066743-
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:ALA101-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.737870-
DOCK_MAX_CLASH_OVERLAP0.737846-
DOCK_MAX_CLASH_OVERLAP0.737839-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.197875-
DOCK_PRE_RANK0.113010-
DOCK_PRE_RANK0.051553-
DOCK_PRIMARY_POSE_ID1249-
DOCK_PRIMARY_POSE_ID3935-
DOCK_PRIMARY_POSE_ID5298-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t08-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY117;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU209;A:LYS178;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:TRP221;A:TYR174;A:VAL206-
DOCK_SCAFFOLDc1ccc2[nH]c(CSc3ncnc4c3oc3ccccc34)nc2c1-
DOCK_SCAFFOLDc1ccc2[nH]c(CSc3ncnc4c3oc3ccccc34)nc2c1-
DOCK_SCAFFOLDc1ccc2[nH]c(CSc3ncnc4c3oc3ccccc34)nc2c1-
DOCK_SCORE-26.900900-
DOCK_SCORE-24.474900-
DOCK_SCORE-33.519800-
DOCK_SCORE_INTER-27.337300-
DOCK_SCORE_INTER-24.998300-
DOCK_SCORE_INTER-32.364200-
DOCK_SCORE_INTER_KCAL-6.529405-
DOCK_SCORE_INTER_KCAL-5.970744-
DOCK_SCORE_INTER_KCAL-7.730060-
DOCK_SCORE_INTER_NORM-1.139050-
DOCK_SCORE_INTER_NORM-1.041590-
DOCK_SCORE_INTER_NORM-1.348510-
DOCK_SCORE_INTRA0.436402-
DOCK_SCORE_INTRA0.523364-
DOCK_SCORE_INTRA-1.155630-
DOCK_SCORE_INTRA_KCAL0.104233-
DOCK_SCORE_INTRA_KCAL0.125003-
DOCK_SCORE_INTRA_KCAL-0.276018-
DOCK_SCORE_INTRA_NORM0.018183-
DOCK_SCORE_INTRA_NORM0.021807-
DOCK_SCORE_INTRA_NORM-0.048151-
DOCK_SCORE_KCAL-6.425172-
DOCK_SCORE_KCAL-5.845732-
DOCK_SCORE_KCAL-8.006070-
DOCK_SCORE_NORM-1.120870-
DOCK_SCORE_NORM-1.019790-
DOCK_SCORE_NORM-1.396660-
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_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC18H12N4OS-
DOCK_SOURCE_FORMULAC18H12N4OS-
DOCK_SOURCE_FORMULAC18H12N4OS-
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_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP4.544600-
DOCK_SOURCE_LOGP4.544600-
DOCK_SOURCE_LOGP4.544600-
DOCK_SOURCE_MW332.388000-
DOCK_SOURCE_MW332.388000-
DOCK_SOURCE_MW332.388000-
DOCK_SOURCE_NAMEZ215393742-
DOCK_SOURCE_NAMEZ215393742-
DOCK_SOURCE_NAMEZ215393742-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA67.600000-
DOCK_SOURCE_TPSA67.600000-
DOCK_SOURCE_TPSA67.600000-
DOCK_STRAIN_DELTA8.862516-
DOCK_STRAIN_DELTA12.099883-
DOCK_STRAIN_DELTA11.186818-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT06-
DOCK_TARGETT08-
EXACT_MASS332.073182004Da
FORMULAC18H12N4OS-
HBA5-
HBD1-
LOGP4.544600000000003-
MOL_WEIGHT332.3880000000001g/mol
QED_SCORE0.38780037346499274-
ROTATABLE_BONDS3-
TPSA67.6A^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
T08 T08 selection_import_t08 1
native pose available
 0.06674314397250632 -33.5198 13 0.68 - Best pose
T06 T06 selection_import_t06 1
native pose available
 0.12904242560902074 -24.4749 13 0.62 - Best pose
T02 T02 selection_import_t02 1
native pose available
 1.211083361747357 -26.9009 18 0.86 - Best pose
T08 — T08 1 poses · report selection_import_t08
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
557 0.06674314397250632 -1.34851 -33.5198 2 13 13 0.68 0.17 0.20 0.20 - no geometry warning; 9 clashes; 1 protein contact clash; 1 cofactor-context clash Open pose
T06 — T06 1 poses · report selection_import_t06
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
549 0.12904242560902074 -1.04159 -24.4749 1 15 13 0.62 0.00 0.00 0.00 - no geometry warning; 10 clashes Open pose
T02 — T02 1 poses · report selection_import_t02
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
571 1.211083361747357 -1.13905 -26.9009 1 18 18 0.86 0.20 0.20 0.20 - no geometry warning; 9 clashes; 1 protein clash 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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