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BDBM468847

E3L019687
Internal ID: BDB019687
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019687/BDB019687.sdf
Basic Properties
Compound ID
E3L019687
Internal ID
BDB019687
Molecular formula
C25H24N4O4
Molecular weight
444.491000
Exact mass
444.179755
XLogP
3.2339
TPSA
98.2400
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
Ki unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
GEJBFDQAFCZDQC-UHFFFAOYSA-N
SMILES
COc1cc(CNC(=O)c2cc(Cn3ccnc3)cc(-c3ccc(=O)[nH]c3)c2)cc(OC)c1
Aliases
BDBM468847 (preferred) N-[(3,5-dimethoxyphenyl)methyl]-3-(imidazol-1-ylmethyl)-5-(6-oxo-1H-pyridin-3-yl)benzamide (source_name) BDBM468847 (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:BDBM468847 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468847 Open - 10.7270/Q26Q219X
PubChem CID146370746 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CNC(=O)c2cc(Cn3ccnc3)cc(-c3ccc(=O)[nH]c3)c2)cc(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019687/BDB019687.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019687/BDB019687.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019687/BDB019687.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019687/BDB019687.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019687/BDB019687.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468847 Ki 22 nM High DOI: 10.7270/Q26Q219X 1