FAIRMol

ulfkktlib_2525

ID 1582

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

SMILES: COC(=O)c1cnn2c(CNC(=O)OC(C)(C)C)ccnc12

Formula: C14H18N4O4 | MW: 306.32200000000006

LogP: 1.5406 | TPSA: 94.82000000000001

HBA/HBD: 6/1 | RotB: 3

InChIKey: HAEZHOBVJUJQIP-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 O 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 ×4 H-bond donor Metal chelator ×3

Functional group

Carbonyl ×2 Amide Ester ×2 Secondary amine Carbamate Ether ×2

Ring system

Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.091520-
DOCK_BASE_INTER_RANK-1.088130-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID4-
DOCK_FINAL_RANK-0.026671-
DOCK_FINAL_RANK0.846730-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL2301-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.638130-
DOCK_MAX_CLASH_OVERLAP0.638078-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK-0.068976-
DOCK_PRE_RANK0.805125-
DOCK_PRIMARY_POSE_ID2122-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t04-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;A:VAL230-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;A:VAL230-
DOCK_SCAFFOLDc1cnc2ccnn2c1-
DOCK_SCAFFOLDc1cnc2ccnn2c1-
DOCK_SCORE-19.366400-
DOCK_SCORE-19.194700-
DOCK_SCORE_INTER-24.013400-
DOCK_SCORE_INTER-23.938900-
DOCK_SCORE_INTER_KCAL-5.735505-
DOCK_SCORE_INTER_KCAL-5.717711-
DOCK_SCORE_INTER_NORM-1.091520-
DOCK_SCORE_INTER_NORM-1.088130-
DOCK_SCORE_INTRA4.647030-
DOCK_SCORE_INTRA4.744200-
DOCK_SCORE_INTRA_KCAL1.109925-
DOCK_SCORE_INTRA_KCAL1.133133-
DOCK_SCORE_INTRA_NORM0.211228-
DOCK_SCORE_INTRA_NORM0.215645-
DOCK_SCORE_KCAL-4.625587-
DOCK_SCORE_KCAL-4.584577-
DOCK_SCORE_NORM-0.880291-
DOCK_SCORE_NORM-0.872487-
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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC14H18N4O4-
DOCK_SOURCE_FORMULAC14H18N4O4-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_LOGP1.540600-
DOCK_SOURCE_LOGP1.540600-
DOCK_SOURCE_MW306.322000-
DOCK_SOURCE_MW306.322000-
DOCK_SOURCE_NAMEulfkktlib_2525-
DOCK_SOURCE_NAMEulfkktlib_64-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA94.820000-
DOCK_SOURCE_TPSA94.820000-
DOCK_STRAIN_DELTA30.834558-
DOCK_STRAIN_DELTA30.457258-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT04-
EXACT_MASS306.132805056Da
FORMULAC14H18N4O4-
HBA6-
HBD1-
LOGP1.5406-
MOL_WEIGHT306.32200000000006g/mol
QED_SCORE0.8643143799157259-
ROTATABLE_BONDS3-
TPSA94.82000000000001A^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 2
native pose available
 -0.026670657508401065 -19.3664 12 0.63 - Best pose
T04 — T04 2 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
174 -0.026670657508401065 -1.09152 -19.3664 1 12 12 0.63 0.17 0.20 0.20 - no geometry warning; 6 clashes; 1 protein contact clash; 2 cofactor-context clashes; high strain Δ 30.8 Open pose
89 0.846729841979735 -1.08813 -19.1947 1 12 12 0.63 0.17 0.20 0.20 - no geometry warning; 5 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 30.5 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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