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BDBM50465559

E3L057225
Internal ID: BDB057225
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB057225/BDB057225.sdf
Basic Properties
Compound ID
E3L057225
Internal ID
BDB057225
Molecular formula
C24H27N3O3
Molecular weight
405.498000
Exact mass
405.205242
XLogP
4.2221
TPSA
65.3800
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 76.00000000 nM
1 activity record(s) imported
InChIKey
DXZYVORRTZPJAD-UHFFFAOYSA-N
SMILES
COc1cccc(C(=O)NCc2cc(-c3cn4c(n3)CCC4)ccc2OC(C)C)c1
Aliases
BDBM50465559 (preferred) N-(5-(6,7-Dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-isopropoxybenzyl)-3-methoxybenzamide (source_name) BDBM50465559 (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:BDBM50465559 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465559 Open - 10.1021/acs.jmedchem.8b00375 PMID: 29889518
PubChem CID134369653 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(C(=O)NCc2cc(-c3cn4c(n3)CCC4)ccc2OC(C)C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057225/BDB057225.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057225/BDB057225.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057225/BDB057225.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057225/BDB057225.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057225/BDB057225.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50465559 Ki 76 nM High DOI: 10.1021/acs.jmedchem.8b00375
PMID: 29889518 		1