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BDBM50631183

E3L064263
Internal ID: BDB064263
Activity data available Local docking-ready structure
Dock with A4D1P6
Structure
/e3_file/ligand_db/generated/BDB064263/BDB064263.sdf
Basic Properties
Compound ID
E3L064263
Internal ID
BDB064263
Molecular formula
C21H23ClN2O3
Molecular weight
386.879000
Exact mass
386.139720
XLogP
3.3159
TPSA
69.6400
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
Kd unknown 99000.00000000 nM
1 activity record(s) imported
InChIKey
DVNQTUSSBIWRQR-UHFFFAOYSA-N
SMILES
O=C(NC(CCO)c1ccc(Cl)cc1)c1ccc(CN2CCCC2=O)cc1
Aliases
BDBM50631183 (preferred) N-[1-(4-chlorophenyl)-3-hydroxypropyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide (source_name) BDBM50631183 (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:BDBM50631183 medium
; target=WD repeat-containing protein 91
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631183 Open - 10.1021/acs.jmedchem.3c01471 PMID: 37996079
PubChem CID166225923 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC(CCO)c1ccc(Cl)cc1)c1ccc(CN2CCCC2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064263/BDB064263.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064263/BDB064263.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064263/BDB064263.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064263/BDB064263.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064263/BDB064263.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 91
A4D1P6
E3 ligase component 		BindingDB:BDBM50631183 Kd 99000 nM Low DOI: 10.1021/acs.jmedchem.3c01471
PMID: 37996079 		1