FAIRMol

Z85918290

ID 1790

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

SMILES: CCCSc1nnc(Sc2nnnn2-c2ccccc2)s1

Formula: C12H12N6S3 | MW: 336.471

LogP: 3.1671000000000014 | TPSA: 69.38

HBA/HBD: 8/- | RotB: 6

InChIKey: WHUUOISPINJTGK-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×6 Gatekeeper aromatic

Functional group

Sulfide ×2

Ring system

Benzene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.136710-
DOCK_BASE_INTER_RANK-1.411920-
DOCK_BASE_INTER_RANK-1.435000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK1.280633-
DOCK_FINAL_RANK3.058679-
DOCK_FINAL_RANK4.079966-
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:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR3891-
DOCK_IFP::B:ARG461-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.621323-
DOCK_MAX_CLASH_OVERLAP0.621323-
DOCK_MAX_CLASH_OVERLAP0.621280-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.253991-
DOCK_PRE_RANK3.040261-
DOCK_PRE_RANK4.061743-
DOCK_PRIMARY_POSE_ID2510-
DOCK_PRIMARY_POSE_ID7915-
DOCK_PRIMARY_POSE_ID8598-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t13-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR194-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG277;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:SER200;A:TYR389-
DOCK_SCAFFOLDc1ccc(-n2nnnc2Sc2nncs2)cc1-
DOCK_SCAFFOLDc1ccc(-n2nnnc2Sc2nncs2)cc1-
DOCK_SCAFFOLDc1ccc(-n2nnnc2Sc2nncs2)cc1-
DOCK_SCORE-19.629400-
DOCK_SCORE-29.587300-
DOCK_SCORE-28.641200-
DOCK_SCORE_INTER-23.871000-
DOCK_SCORE_INTER-29.650200-
DOCK_SCORE_INTER-30.135100-
DOCK_SCORE_INTER_KCAL-5.701493-
DOCK_SCORE_INTER_KCAL-7.081832-
DOCK_SCORE_INTER_KCAL-7.197648-
DOCK_SCORE_INTER_NORM-1.136710-
DOCK_SCORE_INTER_NORM-1.411920-
DOCK_SCORE_INTER_NORM-1.435000-
DOCK_SCORE_INTRA4.241520-
DOCK_SCORE_INTRA0.062889-
DOCK_SCORE_INTRA1.493840-
DOCK_SCORE_INTRA_KCAL1.013070-
DOCK_SCORE_INTRA_KCAL0.015021-
DOCK_SCORE_INTRA_KCAL0.356798-
DOCK_SCORE_INTRA_NORM0.201977-
DOCK_SCORE_INTRA_NORM0.002995-
DOCK_SCORE_INTRA_NORM0.071135-
DOCK_SCORE_KCAL-4.688404-
DOCK_SCORE_KCAL-7.066808-
DOCK_SCORE_KCAL-6.840836-
DOCK_SCORE_NORM-0.934735-
DOCK_SCORE_NORM-1.408920-
DOCK_SCORE_NORM-1.363870-
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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC12H12N6S3-
DOCK_SOURCE_FORMULAC12H12N6S3-
DOCK_SOURCE_FORMULAC12H12N6S3-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_LOGP3.167100-
DOCK_SOURCE_LOGP3.167100-
DOCK_SOURCE_LOGP3.167100-
DOCK_SOURCE_MW336.471000-
DOCK_SOURCE_MW336.471000-
DOCK_SOURCE_MW336.471000-
DOCK_SOURCE_NAMEZ85918290-
DOCK_SOURCE_NAMEZ85918290-
DOCK_SOURCE_NAMEZ85918290-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA69.380000-
DOCK_SOURCE_TPSA69.380000-
DOCK_SOURCE_TPSA69.380000-
DOCK_STRAIN_DELTA21.231131-
DOCK_STRAIN_DELTA14.488969-
DOCK_STRAIN_DELTA14.302667-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT04-
DOCK_TARGETT12-
DOCK_TARGETT13-
EXACT_MASS336.028557384Da
FORMULAC12H12N6S3-
HBA8-
HBD0-
LOGP3.1671000000000014-
MOL_WEIGHT336.471g/mol
QED_SCORE0.6403084330274273-
ROTATABLE_BONDS6-
TPSA69.38A^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
T04 T04 selection_import_t04 1
native pose available
 1.2806331746919208 -19.6294 11 0.58 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.058678673851617 -29.5873 14 0.88 - Best pose
T13 T13 selection_import_t13 1
native pose available
 4.0799659503146675 -28.6412 12 0.63 - Best pose
T04 — T04 1 poses · report selection_import_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
477 1.2806331746919208 -1.13671 -19.6294 2 11 11 0.58 0.17 0.20 0.20 - no geometry warning; 4 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 21.2 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
463 3.058678673851617 -1.41192 -29.5873 15 15 14 0.88 0.50 0.40 0.40 - no geometry warning; 5 clashes; 2 protein 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
468 4.0799659503146675 -1.435 -28.6412 11 14 12 0.63 0.56 0.57 0.57 - no geometry warning; 5 clashes; 4 protein clashes 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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