FAIRMol

KB_HAT_128

ID 2858

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (4)
2D structure

SMILES: [NH3+]Cc1csc(Nc2cc(Oc3ccccc3)ncn2)n1

Formula: C14H14N5OS+ | MW: 300.36699999999996

LogP: 2.2108999999999988 | TPSA: 87.57

HBA/HBD: 6/2 | RotB: 5

InChIKey: UFRHCNVBLXPALL-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

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

Functional group

Secondary amine Aryl ether Ether

Ring system

Benzene Pyrimidine Thiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.481740-
DOCK_BASE_INTER_RANK-1.327030-
DOCK_BASE_INTER_RANK-1.063150-
DOCK_BASE_INTER_RANK-1.622840-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK1.542384-
DOCK_FINAL_RANK1.097469-
DOCK_FINAL_RANK3.028994-
DOCK_FINAL_RANK1.114526-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA3651-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE3671-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3361-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL3661-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:HIS4611-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL4601-
DOCK_IFP::B:VAL491-
DOCK_IFP::C:ALA3381-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:ILE2061-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER141-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.699714-
DOCK_MAX_CLASH_OVERLAP0.699766-
DOCK_MAX_CLASH_OVERLAP0.699721-
DOCK_MAX_CLASH_OVERLAP0.699713-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.523243-
DOCK_PRE_RANK1.068327-
DOCK_PRE_RANK3.004110-
DOCK_PRE_RANK1.087921-
DOCK_PRIMARY_POSE_ID4165-
DOCK_PRIMARY_POSE_ID5509-
DOCK_PRIMARY_POSE_ID10960-
DOCK_PRIMARY_POSE_ID12296-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t19-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:MET53;B:PHE56;B:PRO50;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ALA365;A:ARG228;A:FAD501;A:GLY196;A:GLY197;A:LEU227;A:LEU332;A:LEU334;A:PHE198;A:PHE230;A:PHE367;A:PRO336;A:SER364;A:VAL366;B:HIS461;B:VAL460-
DOCK_RESIDUE_CONTACTSC:ALA338;C:ASP327;C:CYS52;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:ILE206;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PRO336;C:SER14;C:THR335;C:THR51-
DOCK_SCAFFOLDc1ccc(Oc2cc(Nc3nccs3)ncn2)cc1-
DOCK_SCAFFOLDc1ccc(Oc2cc(Nc3nccs3)ncn2)cc1-
DOCK_SCAFFOLDc1ccc(Oc2cc(Nc3nccs3)ncn2)cc1-
DOCK_SCAFFOLDc1ccc(Oc2cc(Nc3nccs3)ncn2)cc1-
DOCK_SCORE-29.633500-
DOCK_SCORE-23.927300-
DOCK_SCORE-21.000600-
DOCK_SCORE-32.152900-
DOCK_SCORE_INTER-31.116600-
DOCK_SCORE_INTER-27.867700-
DOCK_SCORE_INTER-22.326300-
DOCK_SCORE_INTER-34.079700-
DOCK_SCORE_INTER_KCAL-7.432075-
DOCK_SCORE_INTER_KCAL-6.656089-
DOCK_SCORE_INTER_KCAL-5.332547-
DOCK_SCORE_INTER_KCAL-8.139800-
DOCK_SCORE_INTER_NORM-1.481740-
DOCK_SCORE_INTER_NORM-1.327030-
DOCK_SCORE_INTER_NORM-1.063150-
DOCK_SCORE_INTER_NORM-1.622840-
DOCK_SCORE_INTRA1.483100-
DOCK_SCORE_INTRA3.940340-
DOCK_SCORE_INTRA1.325650-
DOCK_SCORE_INTRA1.926820-
DOCK_SCORE_INTRA_KCAL0.354233-
DOCK_SCORE_INTRA_KCAL0.941134-
DOCK_SCORE_INTRA_KCAL0.316626-
DOCK_SCORE_INTRA_KCAL0.460213-
DOCK_SCORE_INTRA_NORM0.070624-
DOCK_SCORE_INTRA_NORM0.187635-
DOCK_SCORE_INTRA_NORM0.063126-
DOCK_SCORE_INTRA_NORM0.091753-
DOCK_SCORE_KCAL-7.077843-
DOCK_SCORE_KCAL-5.714940-
DOCK_SCORE_KCAL-5.015909-
DOCK_SCORE_KCAL-7.679592-
DOCK_SCORE_NORM-1.411120-
DOCK_SCORE_NORM-1.139400-
DOCK_SCORE_NORM-1.000030-
DOCK_SCORE_NORM-1.531090-
DOCK_SCORE_RESTR0.000000-
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_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
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_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC14H14N5OS+-
DOCK_SOURCE_FORMULAC14H14N5OS+-
DOCK_SOURCE_FORMULAC14H14N5OS+-
DOCK_SOURCE_FORMULAC14H14N5OS+-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_LOGP2.210900-
DOCK_SOURCE_LOGP2.210900-
DOCK_SOURCE_LOGP2.210900-
DOCK_SOURCE_LOGP2.210900-
DOCK_SOURCE_MW300.367000-
DOCK_SOURCE_MW300.367000-
DOCK_SOURCE_MW300.367000-
DOCK_SOURCE_MW300.367000-
DOCK_SOURCE_NAMEKB_HAT_128-
DOCK_SOURCE_NAMEKB_HAT_128-
DOCK_SOURCE_NAMEKB_HAT_128-
DOCK_SOURCE_NAMEKB_HAT_128-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA87.570000-
DOCK_SOURCE_TPSA87.570000-
DOCK_SOURCE_TPSA87.570000-
DOCK_SOURCE_TPSA87.570000-
DOCK_STRAIN_DELTA15.164250-
DOCK_STRAIN_DELTA22.974244-
DOCK_STRAIN_DELTA19.934544-
DOCK_STRAIN_DELTA21.203714-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT07-
DOCK_TARGETT09-
DOCK_TARGETT17-
DOCK_TARGETT19-
EXACT_MASS300.09135748808995Da
FORMULAC14H14N5OS+-
HBA6-
HBD2-
LOGP2.2108999999999988-
MOL_WEIGHT300.36699999999996g/mol
QED_SCORE0.7540150125058712-
ROTATABLE_BONDS5-
TPSA87.57A^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
T09 T09 selection_import_t09 1
native pose available
 1.0974691656403437 -23.9273 11 0.52 - Best pose
T19 T19 selection_import_t19 1
native pose available
 1.1145258582921873 -32.1529 6 0.22 - Best pose
T07 T07 selection_import_t07 1
native pose available
 1.5423835052535655 -29.6335 12 0.63 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.0289936264421713 -21.0006 8 0.67 - Best 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
91 1.0974691656403437 -1.32703 -23.9273 5 15 11 0.52 0.43 0.50 0.50 - no geometry warning; 9 clashes; 8 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 23.0 Open 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
95 1.1145258582921873 -1.62284 -32.1529 8 18 6 0.22 0.00 0.00 0.00 - no geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 21.2 Open pose
T07 — T07 1 poses · report selection_import_t07
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
102 1.5423835052535655 -1.48174 -29.6335 5 13 12 0.63 0.17 0.40 0.40 - no geometry warning; 8 clashes; 1 protein clash Open pose
T17 — T17 1 poses · report selection_import_t17
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
117 3.0289936264421713 -1.06315 -21.0006 5 17 8 0.67 0.00 0.00 0.00 - no geometry warning; 8 clashes; 2 protein clashes; 1 cofactor-context 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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