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BDBM50631178

E3L064258
Internal ID: BDB064258
Activity data available Local docking-ready structure
Dock with A4D1P6
Structure
/e3_file/ligand_db/generated/BDB064258/BDB064258.sdf
Basic Properties
Compound ID
E3L064258
Internal ID
BDB064258
Molecular formula
C19H19ClN2O3
Molecular weight
358.825000
Exact mass
358.108420
XLogP
2.6316
TPSA
67.4300
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
Kd unknown 97000.00000000 nM
1 activity record(s) imported
InChIKey
XQNSNYPBYOWPSM-UHFFFAOYSA-N
SMILES
CC(=O)NCc1ccc(C(=O)NC2(c3ccc(Cl)cc3)COC2)cc1
Aliases
BDBM50631178 (preferred) 4-(acetamidomethyl)-N-[3-(4-chlorophenyl)oxetan-3-yl]benzamide (source_name) BDBM50631178 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
A4D1P6 WDR91;HSPC049
WD repeat-containing protein 91		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50631178 medium
; target=WD repeat-containing protein 91
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631178 Open - 10.1021/acs.jmedchem.3c01471 PMID: 37996079
PubChem CID166303639 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCc1ccc(C(=O)NC2(c3ccc(Cl)cc3)COC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064258/BDB064258.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064258/BDB064258.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064258/BDB064258.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064258/BDB064258.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064258/BDB064258.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 91
A4D1P6
E3 ligase component 		BindingDB:BDBM50631178 Kd 97000 nM Low DOI: 10.1021/acs.jmedchem.3c01471
PMID: 37996079 		1