FAIRMol

Z56903621

ID 439

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

SMILES: O=C(COC(=O)Cn1cnc2ccccc21)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O

Formula: C25H17N3O5 | MW: 439.42700000000025

LogP: 2.9936000000000016 | TPSA: 107.35999999999999

HBA/HBD: 6/1 | RotB: 5

InChIKey: GTXSEHLWOBGWRN-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O ×5 H-bond donor Gatekeeper aromatic ×3 Metal chelator ×2

Functional group

Carbonyl ×4 Amide Ketone ×2 Ester Secondary amine Ether

Ring system

Benzene ×3

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.803345-
DOCK_BASE_INTER_RANK-1.040810-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID8-
DOCK_FINAL_RANK2.521066-
DOCK_FINAL_RANK2.752805-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.635021-
DOCK_MAX_CLASH_OVERLAP0.634996-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.473155-
DOCK_PRE_RANK2.732041-
DOCK_PRIMARY_POSE_ID525-
DOCK_PRIMARY_POSE_ID5217-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t08-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:LEU208;A:LEU209;A:LYS13;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR174;A:TYR98;A:VAL211-
DOCK_SCAFFOLDO=C(COC(=O)Cn1cnc2ccccc21)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O-
DOCK_SCAFFOLDO=C(COC(=O)Cn1cnc2ccccc21)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O-
DOCK_SCORE-22.963900-
DOCK_SCORE-37.494300-
DOCK_SCORE_INTER-26.510400-
DOCK_SCORE_INTER-34.346700-
DOCK_SCORE_INTER_KCAL-6.331903-
DOCK_SCORE_INTER_KCAL-8.203572-
DOCK_SCORE_INTER_NORM-0.803345-
DOCK_SCORE_INTER_NORM-1.040810-
DOCK_SCORE_INTRA3.546440-
DOCK_SCORE_INTRA-3.159760-
DOCK_SCORE_INTRA_KCAL0.847053-
DOCK_SCORE_INTRA_KCAL-0.754696-
DOCK_SCORE_INTRA_NORM0.107468-
DOCK_SCORE_INTRA_NORM-0.095750-
DOCK_SCORE_KCAL-5.484836-
DOCK_SCORE_KCAL-8.955364-
DOCK_SCORE_NORM-0.695877-
DOCK_SCORE_NORM-1.136190-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.012151-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000368-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC25H17N3O5-
DOCK_SOURCE_FORMULAC25H17N3O5-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP2.993600-
DOCK_SOURCE_LOGP2.993600-
DOCK_SOURCE_MW439.427000-
DOCK_SOURCE_MW439.427000-
DOCK_SOURCE_NAMEZ56903621-
DOCK_SOURCE_NAMEZ56903621-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA107.360000-
DOCK_SOURCE_TPSA107.360000-
DOCK_STRAIN_DELTA33.738034-
DOCK_STRAIN_DELTA16.611682-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT08-
EXACT_MASS439.116820644Da
FORMULAC25H17N3O5-
HBA6-
HBD1-
LOGP2.9936000000000016-
MOL_WEIGHT439.42700000000025g/mol
QED_SCORE0.4220567409643924-
ROTATABLE_BONDS5-
TPSA107.35999999999999A^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
T01 T01 selection_import_t01 1
native pose available
 2.5210657768494125 -22.9639 15 0.71 - Best pose
T08 T08 selection_import_t08 1
native pose available
 2.752805466439633 -37.4943 10 0.53 - Best pose
T01 — T01 1 poses · report selection_import_t01
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
525 2.5210657768494125 -0.803345 -22.9639 3 17 15 0.71 0.00 0.00 0.00 - no geometry warning; 16 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 33.7 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
476 2.752805466439633 -1.04081 -37.4943 8 13 10 0.53 0.33 0.40 0.40 - no geometry warning; 18 clashes; 1 protein clash; 1 severe cofactor-context clash 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…