< Back to small molecule database

BDBM473272

E3L019904
Internal ID: BDB019904
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019904/BDB019904.sdf
Basic Properties
Compound ID
E3L019904
Internal ID
BDB019904
Molecular formula
C25H23Cl2N5O2
Molecular weight
496.398000
Exact mass
495.122880
XLogP
4.2549
TPSA
95.6700
HBA / HBD
3 / 3
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
Ki unknown 29.00000000 nM
1 activity record(s) imported
InChIKey
LOBPFOLFDBJDEE-UHFFFAOYSA-N
SMILES
Cc1[nH]c(=O)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1
Aliases
BDBM473272 (preferred) N-[(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methyl-6-oxo-1H-pyridin-3-yl)benzamide (source_name) BDBM473272 (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:BDBM473272 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473272 Open - 10.7270/Q21R6TKB
PubChem CID146455843 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH]c(=O)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019904/BDB019904.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019904/BDB019904.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019904/BDB019904.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019904/BDB019904.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019904/BDB019904.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473272 Ki 29 nM High DOI: 10.7270/Q21R6TKB 1