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BDBM50465564

E3L057230
Internal ID: BDB057230
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB057230/BDB057230.sdf
Basic Properties
Compound ID
E3L057230
Internal ID
BDB057230
Molecular formula
C19H18N2O
Molecular weight
290.366000
Exact mass
290.141913
XLogP
4.0753
TPSA
27.0500
HBA / HBD
2 / 0
Rotatable bonds
4
Heavy atoms / rings
22 / 4
Activity summary
Ki unknown 64300.00000000 nM
1 activity record(s) imported
InChIKey
HRBBIEXCIXPOSD-UHFFFAOYSA-N
SMILES
c1ccc(COc2ccc(-c3cn4c(n3)CCC4)cc2)cc1
Aliases
BDBM50465564 (preferred) 2-(4-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole (source_name) BDBM50465564 (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:BDBM50465564 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465564 Open - 10.1021/acs.jmedchem.8b00375 PMID: 29889518
PubChem CID145991249 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(COc2ccc(-c3cn4c(n3)CCC4)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057230/BDB057230.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057230/BDB057230.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057230/BDB057230.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057230/BDB057230.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057230/BDB057230.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50465564 Ki 64300 nM Low DOI: 10.1021/acs.jmedchem.8b00375
PMID: 29889518 		1