FAIRMol

Z31243438

ID 47

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

SMILES: Cc1nc(Sc2nnnn2C)c2c3c(sc2n1)CCC3

Formula: C12H12N6S2 | MW: 304.4040000000001

LogP: 2.16312 | TPSA: 69.38

HBA/HBD: 7/- | RotB: 2

InChIKey: DVVFBWOFBXMYAZ-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 ×6

Functional group

Sulfide

Ring system

Pyrimidine Thiophene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.371920-
DOCK_BASE_INTER_RANK-1.375770-
DOCK_BASE_INTER_RANK-1.521470-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK0.668936-
DOCK_FINAL_RANK-0.161176-
DOCK_FINAL_RANK2.496118-
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:ALA101-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP481-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL471-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.691426-
DOCK_MAX_CLASH_OVERLAP0.691348-
DOCK_MAX_CLASH_OVERLAP0.743353-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.653919-
DOCK_PRE_RANK-0.176263-
DOCK_PRE_RANK2.472979-
DOCK_PRIMARY_POSE_ID492-
DOCK_PRIMARY_POSE_ID1161-
DOCK_PRIMARY_POSE_ID7866-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t12-
DOCK_RESIDUE_CONTACTSA:ALA10;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:THR137;A:THR57;A:TRP25;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:THR137;A:THR57;A:TRP25;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:ASP48;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:SER74;B:TYR49;B:VAL47-
DOCK_SCAFFOLDc1nc(Sc2nnn[nH]2)c2c3c(sc2n1)CCC3-
DOCK_SCAFFOLDc1nc(Sc2nnn[nH]2)c2c3c(sc2n1)CCC3-
DOCK_SCAFFOLDc1nc(Sc2nnn[nH]2)c2c3c(sc2n1)CCC3-
DOCK_SCORE-28.807400-
DOCK_SCORE-28.924300-
DOCK_SCORE-26.273900-
DOCK_SCORE_INTER-27.438400-
DOCK_SCORE_INTER-27.515400-
DOCK_SCORE_INTER-30.429300-
DOCK_SCORE_INTER_KCAL-6.553552-
DOCK_SCORE_INTER_KCAL-6.571943-
DOCK_SCORE_INTER_KCAL-7.267917-
DOCK_SCORE_INTER_NORM-1.371920-
DOCK_SCORE_INTER_NORM-1.375770-
DOCK_SCORE_INTER_NORM-1.521470-
DOCK_SCORE_INTRA-1.369020-
DOCK_SCORE_INTRA-1.408880-
DOCK_SCORE_INTRA4.155490-
DOCK_SCORE_INTRA_KCAL-0.326985-
DOCK_SCORE_INTRA_KCAL-0.336505-
DOCK_SCORE_INTRA_KCAL0.992522-
DOCK_SCORE_INTRA_NORM-0.068451-
DOCK_SCORE_INTRA_NORM-0.070444-
DOCK_SCORE_INTRA_NORM0.207775-
DOCK_SCORE_KCAL-6.880532-
DOCK_SCORE_KCAL-6.908453-
DOCK_SCORE_KCAL-6.275416-
DOCK_SCORE_NORM-1.440370-
DOCK_SCORE_NORM-1.446210-
DOCK_SCORE_NORM-1.313690-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC12H12N6S2-
DOCK_SOURCE_FORMULAC12H12N6S2-
DOCK_SOURCE_FORMULAC12H12N6S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_LOGP2.163120-
DOCK_SOURCE_LOGP2.163120-
DOCK_SOURCE_LOGP2.163120-
DOCK_SOURCE_MW304.404000-
DOCK_SOURCE_MW304.404000-
DOCK_SOURCE_MW304.404000-
DOCK_SOURCE_NAMEZ31243438-
DOCK_SOURCE_NAMEZ31243438-
DOCK_SOURCE_NAMEZ31243438-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA69.380000-
DOCK_SOURCE_TPSA69.380000-
DOCK_SOURCE_TPSA69.380000-
DOCK_STRAIN_DELTA10.994030-
DOCK_STRAIN_DELTA11.071925-
DOCK_STRAIN_DELTA18.580462-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT12-
EXACT_MASS304.056486384Da
FORMULAC12H12N6S2-
HBA7-
HBD0-
LOGP2.16312-
MOL_WEIGHT304.4040000000001g/mol
QED_SCORE0.6757966934177083-
ROTATABLE_BONDS2-
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
T02 T02 selection_import_t02 1
native pose available
 -0.1611764887493698 -28.9243 13 0.62 - Best pose
T01 T01 selection_import_t01 1
native pose available
 0.6689356312754727 -28.8074 13 0.62 - Best pose
T12 T12 selection_import_t12 1
native pose available
 2.4961177081167616 -26.2739 12 0.75 - Best 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
483 -0.1611764887493698 -1.37577 -28.9243 3 16 13 0.62 0.00 0.00 0.00 - no geometry warning; 3 clashes; 4 protein contact clashes Open pose
T01 — T01 1 poses · report selection_import_t01
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
492 0.6689356312754727 -1.37192 -28.8074 3 16 13 0.62 0.00 0.00 0.00 - no geometry warning; 3 clashes; 1 protein clash 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
414 2.4961177081167616 -1.52147 -26.2739 13 17 12 0.75 0.50 0.40 0.40 - no geometry warning; 5 clashes; 2 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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