FAIRMol

ulfkktlib_2556

ID 2696

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: CCOC(=O)c1cn(Cc2ccccc2)c(=O)c2cnn(C)c12

Formula: C17H17N3O3 | MW: 311.34100000000007

LogP: 1.96 | TPSA: 66.12

HBA/HBD: 4/- | RotB: 4

InChIKey: TYPHRYNMYTVCBM-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×3 H-bond acceptor O ×3 Gatekeeper aromatic Metal chelator

Functional group

Carbonyl Ester Ether

Ring system

Benzene Pyridine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.340310-
DOCK_BASE_INTER_RANK-1.344970-
DOCK_BASE_INTER_RANK-1.336390-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID7-
DOCK_FINAL_RANK-0.055307-
DOCK_FINAL_RANK-0.010298-
DOCK_FINAL_RANK-0.002752-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.717398-
DOCK_MAX_CLASH_OVERLAP0.717525-
DOCK_MAX_CLASH_OVERLAP0.717527-
DOCK_POSE_COUNT3-
DOCK_PRE_RANK-0.099001-
DOCK_PRE_RANK-0.053579-
DOCK_PRE_RANK-0.044998-
DOCK_PRIMARY_POSE_ID4256-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t07-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_SCAFFOLDO=c1c2cn[nH]c2ccn1Cc1ccccc1-
DOCK_SCAFFOLDO=c1c2cn[nH]c2ccn1Cc1ccccc1-
DOCK_SCAFFOLDO=c1c2cn[nH]c2ccn1Cc1ccccc1-
DOCK_SCORE-19.107600-
DOCK_SCORE-19.184100-
DOCK_SCORE-18.805400-
DOCK_SCORE_INTER-30.827100-
DOCK_SCORE_INTER-30.934200-
DOCK_SCORE_INTER-30.736900-
DOCK_SCORE_INTER_KCAL-7.362930-
DOCK_SCORE_INTER_KCAL-7.388510-
DOCK_SCORE_INTER_KCAL-7.341386-
DOCK_SCORE_INTER_NORM-1.340310-
DOCK_SCORE_INTER_NORM-1.344970-
DOCK_SCORE_INTER_NORM-1.336390-
DOCK_SCORE_INTRA11.719600-
DOCK_SCORE_INTRA11.750100-
DOCK_SCORE_INTRA11.931500-
DOCK_SCORE_INTRA_KCAL2.799180-
DOCK_SCORE_INTRA_KCAL2.806464-
DOCK_SCORE_INTRA_KCAL2.849791-
DOCK_SCORE_INTRA_NORM0.509547-
DOCK_SCORE_INTRA_NORM0.510875-
DOCK_SCORE_INTRA_NORM0.518761-
DOCK_SCORE_KCAL-4.563774-
DOCK_SCORE_KCAL-4.582046-
DOCK_SCORE_KCAL-4.491595-
DOCK_SCORE_NORM-0.830763-
DOCK_SCORE_NORM-0.834091-
DOCK_SCORE_NORM-0.817625-
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_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_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
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_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H17N3O3-
DOCK_SOURCE_FORMULAC17H17N3O3-
DOCK_SOURCE_FORMULAC17H17N3O3-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_LOGP1.960000-
DOCK_SOURCE_LOGP1.960000-
DOCK_SOURCE_LOGP1.960000-
DOCK_SOURCE_MW311.341000-
DOCK_SOURCE_MW311.341000-
DOCK_SOURCE_MW311.341000-
DOCK_SOURCE_NAMEulfkktlib_2556-
DOCK_SOURCE_NAMEulfkktlib_3876-
DOCK_SOURCE_NAMEulfkktlib_2582-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA66.120000-
DOCK_SOURCE_TPSA66.120000-
DOCK_SOURCE_TPSA66.120000-
DOCK_STRAIN_DELTA31.572559-
DOCK_STRAIN_DELTA31.353893-
DOCK_STRAIN_DELTA30.802336-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT07-
DOCK_TARGETT07-
EXACT_MASS311.126991404Da
FORMULAC17H17N3O3-
HBA4-
HBD0-
LOGP1.96-
MOL_WEIGHT311.34100000000007g/mol
QED_SCORE0.6908936091739842-
ROTATABLE_BONDS4-
TPSA66.12A^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 3
native pose available
 -0.05530691938962246 -19.1076 14 0.74 - Best pose
T07 — T07 3 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
192 -0.05530691938962246 -1.34031 -19.1076 4 16 14 0.74 0.17 0.20 0.60 - no geometry warning; 11 clashes; 1 severe cofactor-context clash; high strain Δ 31.6 Open pose
215 -0.010298497245190288 -1.34497 -19.1841 4 16 14 0.74 0.17 0.20 0.60 - no geometry warning; 10 clashes; 1 protein contact clash; 1 severe cofactor-context clash; high strain Δ 31.4 Open pose
193 -0.002752251360582686 -1.33639 -18.8054 4 15 13 0.68 0.17 0.20 0.60 - no geometry warning; 10 clashes; 1 protein contact clash; 1 severe cofactor-context clash; high strain Δ 30.8 Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…