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BDBM50631535

E3L064361
Internal ID: BDB064361
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB064361/BDB064361.sdf
Basic Properties
Compound ID
E3L064361
Internal ID
BDB064361
Molecular formula
C30H31FN4O4
Molecular weight
530.600000
Exact mass
530.232934
XLogP
4.5209
TPSA
81.7100
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
Ki unknown 0.02300000 nM
1 activity record(s) imported
InChIKey
KLFBZLMEAVVEOS-UHFFFAOYSA-N
SMILES
COc1cc(CN2CCOc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1
Aliases
BDBM50631535 (preferred) 4-[(3,5-Dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-7-[(2-imino-3-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (source_name) BDBM50631535 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P61964 WDR5;BIG3
WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50631535 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631535 Open - 10.1021/acs.jmedchem.3c01529 PMID: 38085679
PubChem CID155382331 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CN2CCOc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064361/BDB064361.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064361/BDB064361.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064361/BDB064361.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064361/BDB064361.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064361/BDB064361.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50631535 Ki 0.023 nM Very high DOI: 10.1021/acs.jmedchem.3c01529
PMID: 38085679 		1