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BDBM50631181

E3L064261
Internal ID: BDB064261
Activity data available Local docking-ready structure
Dock with A4D1P6
Structure
/e3_file/ligand_db/generated/BDB064261/BDB064261.sdf
Basic Properties
Compound ID
E3L064261
Internal ID
BDB064261
Molecular formula
C20H21ClN2O3
Molecular weight
372.852000
Exact mass
372.124070
XLogP
2.2546
TPSA
64.0100
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
Kd unknown 16000.00000000 nM
1 activity record(s) imported
InChIKey
AWNWNHBPHPKGFM-UHFFFAOYSA-N
SMILES
O=C(c1ccc(N2CCC(O)C2)cc1)N1CC(O)(c2ccc(Cl)cc2)C1
Aliases
BDBM50631181 (preferred) [3-(4-Chlorophenyl)-3-hydroxyazetidin-1-yl]-[4-(3-hydroxypyrrolidin-1-yl)phenyl]methanone (source_name) BDBM50631181 (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:BDBM50631181 medium
; target=WD repeat-containing protein 91
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631181 Open - 10.1021/acs.jmedchem.3c01471 PMID: 37996079
PubChem CID166309745 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(N2CCC(O)C2)cc1)N1CC(O)(c2ccc(Cl)cc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064261/BDB064261.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064261/BDB064261.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064261/BDB064261.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064261/BDB064261.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064261/BDB064261.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 91
A4D1P6
E3 ligase component 		BindingDB:BDBM50631181 Kd 16000 nM Low DOI: 10.1021/acs.jmedchem.3c01471
PMID: 37996079 		1