FAIRMol

KB_HAT_18

ID 1682

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

SMILES: O=C1NCCn2ccc(Nc3nc(N[C@H]4CC[C@H](O)CC4)ncc3Cl)c21

Formula: C17H21ClN6O2 | MW: 376.84800000000024

LogP: 2.1338999999999997 | TPSA: 104.10000000000001

HBA/HBD: 6/4 | RotB: 4

InChIKey: QIBOGNIMIGKHTN-XYPYZODXSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×4 Ionizable base ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine ×3 Alcohol Lactam Chlorine

Ring system

Pyrimidine Cyclohexane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.920154-
DOCK_BASE_INTER_RANK-0.953717-
DOCK_BASE_INTER_RANK-0.991054-
DOCK_BASE_INTER_RANK-1.289460-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
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_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK0.524367-
DOCK_FINAL_RANK1.531899-
DOCK_FINAL_RANK3.272883-
DOCK_FINAL_RANK4.825600-
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:ARG171-
DOCK_IFP::A:ASP2321-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER141-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL531-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:GLU821-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:TRP811-
DOCK_IFP::B:VAL881-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLY1611-
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:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER141-
DOCK_IFP::C:SER1621-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.679691-
DOCK_MAX_CLASH_OVERLAP0.679763-
DOCK_MAX_CLASH_OVERLAP0.679811-
DOCK_MAX_CLASH_OVERLAP0.679693-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.492062-
DOCK_PRE_RANK1.512628-
DOCK_PRE_RANK3.251131-
DOCK_PRE_RANK4.806184-
DOCK_PRIMARY_POSE_ID2088-
DOCK_PRIMARY_POSE_ID9579-
DOCK_PRIMARY_POSE_ID11611-
DOCK_PRIMARY_POSE_ID12281-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t19-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP232;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;A:VAL230-
DOCK_RESIDUE_CONTACTSB:ALA77;B:ARG74;B:ASN245;B:ASP71;B:GLU82;B:GLY85;B:LEU73;B:MET70;B:PHE83;B:TRP81;B:VAL88-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSC:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLU202;C:GLY161;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PRO336;C:SER14;C:SER162;C:SER178;C:THR335;C:THR51;C:VAL55-
DOCK_SCAFFOLDO=C1NCCn2ccc(Nc3ccnc(NC4CCCCC4)n3)c21-
DOCK_SCAFFOLDO=C1NCCn2ccc(Nc3ccnc(NC4CCCCC4)n3)c21-
DOCK_SCAFFOLDO=C1NCCn2ccc(Nc3ccnc(NC4CCCCC4)n3)c21-
DOCK_SCAFFOLDO=C1NCCn2ccc(Nc3ccnc(NC4CCCCC4)n3)c21-
DOCK_SCORE-21.770200-
DOCK_SCORE-25.051400-
DOCK_SCORE-25.882800-
DOCK_SCORE-35.295300-
DOCK_SCORE_INTER-23.924000-
DOCK_SCORE_INTER-24.796600-
DOCK_SCORE_INTER-25.767400-
DOCK_SCORE_INTER-33.526000-
DOCK_SCORE_INTER_KCAL-5.714152-
DOCK_SCORE_INTER_KCAL-5.922569-
DOCK_SCORE_INTER_KCAL-6.154440-
DOCK_SCORE_INTER_KCAL-8.007551-
DOCK_SCORE_INTER_NORM-0.920154-
DOCK_SCORE_INTER_NORM-0.953717-
DOCK_SCORE_INTER_NORM-0.991054-
DOCK_SCORE_INTER_NORM-1.289460-
DOCK_SCORE_INTRA2.153840-
DOCK_SCORE_INTRA-0.254775-
DOCK_SCORE_INTRA-0.115388-
DOCK_SCORE_INTRA-2.318820-
DOCK_SCORE_INTRA_KCAL0.514436-
DOCK_SCORE_INTRA_KCAL-0.060852-
DOCK_SCORE_INTRA_KCAL-0.027560-
DOCK_SCORE_INTRA_KCAL-0.553841-
DOCK_SCORE_INTRA_NORM0.082840-
DOCK_SCORE_INTRA_NORM-0.009799-
DOCK_SCORE_INTRA_NORM-0.004438-
DOCK_SCORE_INTRA_NORM-0.089185-
DOCK_SCORE_KCAL-5.199725-
DOCK_SCORE_KCAL-5.983427-
DOCK_SCORE_KCAL-6.182003-
DOCK_SCORE_KCAL-8.430141-
DOCK_SCORE_NORM-0.837314-
DOCK_SCORE_NORM-0.963516-
DOCK_SCORE_NORM-0.995492-
DOCK_SCORE_NORM-1.357510-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.549460-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.021133-
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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H21ClN6O2-
DOCK_SOURCE_FORMULAC17H21ClN6O2-
DOCK_SOURCE_FORMULAC17H21ClN6O2-
DOCK_SOURCE_FORMULAC17H21ClN6O2-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP2.133900-
DOCK_SOURCE_LOGP2.133900-
DOCK_SOURCE_LOGP2.133900-
DOCK_SOURCE_LOGP2.133900-
DOCK_SOURCE_MW376.848000-
DOCK_SOURCE_MW376.848000-
DOCK_SOURCE_MW376.848000-
DOCK_SOURCE_MW376.848000-
DOCK_SOURCE_NAMEKB_HAT_18-
DOCK_SOURCE_NAMEKB_HAT_18-
DOCK_SOURCE_NAMEKB_HAT_18-
DOCK_SOURCE_NAMEKB_HAT_18-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA104.100000-
DOCK_SOURCE_TPSA104.100000-
DOCK_SOURCE_TPSA104.100000-
DOCK_SOURCE_TPSA104.100000-
DOCK_STRAIN_DELTA25.040158-
DOCK_STRAIN_DELTA15.283849-
DOCK_STRAIN_DELTA17.449828-
DOCK_STRAIN_DELTA15.415856-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT04-
DOCK_TARGETT15-
DOCK_TARGETT18-
DOCK_TARGETT19-
EXACT_MASS376.141451592Da
FORMULAC17H21ClN6O2-
HBA6-
HBD4-
LOGP2.1338999999999997-
MOL_WEIGHT376.84800000000024g/mol
QED_SCORE0.6513677618398779-
ROTATABLE_BONDS4-
TPSA104.10000000000001A^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
 0.5243665770310006 -21.7702 12 0.63 - Best pose
T15 T15 selection_import_t15 1
native pose available
 1.53189922327258 -25.0514 6 0.46 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.2728827443071546 -25.8828 9 0.69 - Best pose
T19 T19 selection_import_t19 1
native pose available
 4.82559950042143 -35.2953 7 0.26 - 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
55 0.5243665770310006 -0.920154 -21.7702 5 13 12 0.63 0.33 0.20 0.20 - no geometry warning; 9 clashes; 2 protein contact clashes; 4 cofactor-context clashes; moderate strain Δ 25.0 Open pose
T15 — T15 1 poses · report selection_import_t15
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
93 1.53189922327258 -0.953717 -25.0514 6 11 6 0.46 - - - - no geometry warning; 10 clashes; 8 protein contact clashes Open pose
T18 — T18 1 poses · report selection_import_t18
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
90 3.2728827443071546 -0.991054 -25.8828 8 15 9 0.69 - - - - no geometry warning; 10 clashes; 2 protein clashes 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
80 4.82559950042143 -1.28946 -35.2953 10 21 7 0.26 0.00 0.00 0.00 - no geometry warning; 10 clashes; 3 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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