FAIRMol

KB_HAT_105

ID 2777

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

SMILES: Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCCC2)n1

Formula: C15H20N6 | MW: 284.3669999999999

LogP: 2.7293200000000004 | TPSA: 69.73

HBA/HBD: 5/2 | RotB: 4

InChIKey: VXHFPCAIBMZKQX-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Proline-like ring H-bond acceptor N ×5 H-bond donor ×2 Ionizable base P-gp efflux flag

Functional group

Secondary amine Tertiary amine

Ring system

Pyrazole Pyrimidine Cyclopropane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.597780-
DOCK_BASE_INTER_RANK-1.577680-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID7-
DOCK_FINAL_RANK1.067686-
DOCK_FINAL_RANK0.759149-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL1641-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.681461-
DOCK_MAX_CLASH_OVERLAP0.681409-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.718487-
DOCK_PRE_RANK1.028271-
DOCK_PRIMARY_POSE_ID4866-
DOCK_PRIMARY_POSE_ID4161-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:LYS178;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:TRP221;A:TYR174;A:VAL164-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:LEU208;A:LYS178;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:TRP221;A:TYR174;A:VAL164-
DOCK_SCAFFOLDc1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCCC2)n1-
DOCK_SCAFFOLDc1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCCC2)n1-
DOCK_SCORE-30.665700-
DOCK_SCORE-31.039100-
DOCK_SCORE_INTER-33.131400-
DOCK_SCORE_INTER-33.553400-
DOCK_SCORE_INTER_KCAL-7.913302-
DOCK_SCORE_INTER_KCAL-8.014095-
DOCK_SCORE_INTER_NORM-1.597780-
DOCK_SCORE_INTER_NORM-1.577680-
DOCK_SCORE_INTRA2.514350-
DOCK_SCORE_INTRA2.465640-
DOCK_SCORE_INTRA_KCAL0.588908-
DOCK_SCORE_INTRA_KCAL0.600542-
DOCK_SCORE_INTRA_NORM0.119731-
DOCK_SCORE_INTRA_NORM0.117411-
DOCK_SCORE_KCAL-7.413565-
DOCK_SCORE_KCAL-7.324380-
DOCK_SCORE_NORM-1.460270-
DOCK_SCORE_NORM-1.478050-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC15H20N6-
DOCK_SOURCE_FORMULAC15H20N6-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_LOGP2.729320-
DOCK_SOURCE_LOGP2.729320-
DOCK_SOURCE_MW284.367000-
DOCK_SOURCE_MW284.367000-
DOCK_SOURCE_NAMEKB_HAT_105-
DOCK_SOURCE_NAMEKB_HAT_105-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA69.730000-
DOCK_SOURCE_TPSA69.730000-
DOCK_STRAIN_DELTA29.943283-
DOCK_STRAIN_DELTA29.253101-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT08-
DOCK_TARGETT07-
EXACT_MASS284.17494464Da
FORMULAC15H20N6-
HBA5-
HBD2-
LOGP2.7293200000000004-
MOL_WEIGHT284.3669999999999g/mol
QED_SCORE0.9030947599500075-
ROTATABLE_BONDS4-
TPSA69.73A^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
T07 T07 selection_import_t07 1
native pose available
 0.7591490082274314 -30.6657 12 0.63 - Best pose
T08 T08 selection_import_t08 1
native pose available
 1.067685783228444 -31.0391 11 0.58 - Best 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
98 0.7591490082274314 -1.57768 -30.6657 6 16 12 0.63 0.33 0.40 0.40 - no geometry warning; 3 clashes; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 29.9 Open 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
125 1.067685783228444 -1.59778 -31.0391 8 15 11 0.58 0.33 0.40 0.40 - no geometry warning; 3 clashes; 1 protein clash; 4 cofactor-context clashes; moderate strain Δ 29.3 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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