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BDBM50631185

E3L064265
Internal ID: BDB064265
Activity data available Local docking-ready structure
Dock with A4D1P6
Structure
/e3_file/ligand_db/generated/BDB064265/BDB064265.sdf
Basic Properties
Compound ID
E3L064265
Internal ID
BDB064265
Molecular formula
C23H23ClN2O2
Molecular weight
394.902000
Exact mass
394.144806
XLogP
4.6863
TPSA
49.4100
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
Kd unknown 43000.00000000 nM
1 activity record(s) imported
InChIKey
AWICYKJEVKAHJP-UHFFFAOYSA-N
SMILES
C=CC(=O)N1CCCc2c(C(=O)NC(c3ccc(Cl)cc3)C3CC3)cccc21
Aliases
BDBM50631185 (preferred) N-[(4-chlorophenyl)-cyclopropylmethyl]-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxamide (source_name) BDBM50631185 (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:BDBM50631185 medium
; target=WD repeat-containing protein 91
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631185 Open - 10.1021/acs.jmedchem.3c01471 PMID: 37996079
PubChem CID166427297 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)N1CCCc2c(C(=O)NC(c3ccc(Cl)cc3)C3CC3)cccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064265/BDB064265.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064265/BDB064265.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064265/BDB064265.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064265/BDB064265.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064265/BDB064265.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 91
A4D1P6
E3 ligase component 		BindingDB:BDBM50631185 Kd 43000 nM Low DOI: 10.1021/acs.jmedchem.3c01471
PMID: 37996079 		1