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BDBM50465608

E3L057274
Internal ID: BDB057274
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB057274/BDB057274.sdf
Basic Properties
Compound ID
E3L057274
Internal ID
BDB057274
Molecular formula
C22H23N3O3
Molecular weight
377.444000
Exact mass
377.173942
XLogP
3.4435
TPSA
65.3800
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 690.00000000 nM
1 activity record(s) imported
InChIKey
LMHMRAKBMDJZRC-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)NCc2cccc(-c3cn4c(n3)CCC4)c2)cc1OC
Aliases
BDBM50465608 (preferred) N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-3,4-dimethoxybenzamide (source_name) BDBM50465608 (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:BDBM50465608 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465608 Open - 10.1021/acs.jmedchem.8b00375 PMID: 29889518
PubChem CID134369568 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)NCc2cccc(-c3cn4c(n3)CCC4)c2)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057274/BDB057274.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057274/BDB057274.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057274/BDB057274.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057274/BDB057274.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057274/BDB057274.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50465608 Ki 690 nM Moderate DOI: 10.1021/acs.jmedchem.8b00375
PMID: 29889518 		1