FAIRMol

ulfkktlib_2770

ID 3486

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

SMILES: COC(=O)c1cnn2c(=O)c(C(=O)OCc3ccccc3)c[nH]c12

Formula: C16H13N3O5 | MW: 327.29600000000016

LogP: 1.1662 | TPSA: 102.76

HBA/HBD: 6/1 | RotB: 4

InChIKey: RPSKOLPPXJVKTQ-UHFFFAOYSA-N

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 ×3 H-bond acceptor O ×5 H-bond donor Gatekeeper aromatic Metal chelator ×2

Functional group

Carbonyl ×2 Ester ×2 Ether ×2

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.026890-
DOCK_BASE_INTER_RANK-1.029060-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID10-
DOCK_FINAL_RANK3.648145-
DOCK_FINAL_RANK4.405090-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER461-
DOCK_IFP::A:THR741-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.622506-
DOCK_MAX_CLASH_OVERLAP0.707491-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK4.379288-
DOCK_PRE_RANK3.626591-
DOCK_PRIMARY_POSE_ID6232-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t10-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:LEU101;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:THR74;A:TYR49-
DOCK_SCAFFOLDO=C(OCc1ccccc1)c1c[nH]c2ccnn2c1=O-
DOCK_SCAFFOLDO=C(OCc1ccccc1)c1c[nH]c2ccnn2c1=O-
DOCK_SCORE-15.770500-
DOCK_SCORE-13.305600-
DOCK_SCORE_INTER-24.645400-
DOCK_SCORE_INTER-24.697400-
DOCK_SCORE_INTER_KCAL-5.886455-
DOCK_SCORE_INTER_KCAL-5.898875-
DOCK_SCORE_INTER_NORM-1.029060-
DOCK_SCORE_INTER_NORM-1.026890-
DOCK_SCORE_INTRA11.339800-
DOCK_SCORE_INTRA8.926840-
DOCK_SCORE_INTRA_KCAL2.708466-
DOCK_SCORE_INTRA_KCAL2.132140-
DOCK_SCORE_INTRA_NORM0.371952-
DOCK_SCORE_INTRA_NORM0.472492-
DOCK_SCORE_KCAL-3.766721-
DOCK_SCORE_KCAL-3.177989-
DOCK_SCORE_NORM-0.657105-
DOCK_SCORE_NORM-0.554399-
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_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC16H13N3O5-
DOCK_SOURCE_FORMULAC16H13N3O5-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP1.166200-
DOCK_SOURCE_LOGP1.166200-
DOCK_SOURCE_MW327.296000-
DOCK_SOURCE_MW327.296000-
DOCK_SOURCE_NAMEulfkktlib_2770-
DOCK_SOURCE_NAMEulfkktlib_2763-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA102.760000-
DOCK_SOURCE_TPSA102.760000-
DOCK_STRAIN_DELTA17.284904-
DOCK_STRAIN_DELTA20.619842-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT10-
DOCK_TARGETT10-
EXACT_MASS327.085520516Da
FORMULAC16H13N3O5-
HBA6-
HBD1-
LOGP1.1662-
MOL_WEIGHT327.29600000000016g/mol
QED_SCORE0.7215433175854558-
ROTATABLE_BONDS4-
TPSA102.76A^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
T10 T10 selection_import_t10 2
native pose available
 3.6481451320928864 -15.7705 14 0.82 - Best pose
T10 — T10 2 poses · report selection_import_t10
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
137 3.6481451320928864 -1.02906 -15.7705 11 15 14 0.82 0.54 0.55 0.55 - no geometry warning; 14 clashes; 2 protein clashes Open pose
136 4.4050904050846444 -1.02689 -13.3056 12 16 15 0.88 0.62 0.64 0.64 - no geometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 20.6 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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