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BDBM473516

E3L020139
Internal ID: BDB020139
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020139/BDB020139.sdf
Basic Properties
Compound ID
E3L020139
Internal ID
BDB020139
Molecular formula
C27H29N5O4
Molecular weight
487.560000
Exact mass
487.221954
XLogP
2.9653
TPSA
114.1300
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
Ki unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
KUGOCEVEYMAAHD-UHFFFAOYSA-N
SMILES
COc1cc(CNC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3c[nH]c(=O)cc3C)c2)cc(OC)c1
Aliases
BDBM473516 (preferred) N-[(3,5-dimethoxyphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(4-methyl-6-oxo-1H-pyridin-3-yl)benzamide (source_name) BDBM473516 (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:BDBM473516 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473516 Open - 10.7270/Q21R6TKB
PubChem CID146456123 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CNC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3c[nH]c(=O)cc3C)c2)cc(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020139/BDB020139.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020139/BDB020139.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020139/BDB020139.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020139/BDB020139.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020139/BDB020139.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473516 Ki 13 nM High DOI: 10.7270/Q21R6TKB 1