< Back to small molecule database

BDBM50465575

E3L057241
Internal ID: BDB057241
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB057241/BDB057241.sdf
Basic Properties
Compound ID
E3L057241
Internal ID
BDB057241
Molecular formula
C24H27N3O2
Molecular weight
389.499000
Exact mass
389.210327
XLogP
4.5557
TPSA
47.3600
HBA / HBD
3 / 0
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 503.00000000 nM
1 activity record(s) imported
InChIKey
OBJNBTSQQVOQHS-UHFFFAOYSA-N
SMILES
COc1cccc(C(=O)N(Cc2cccc(-c3cn4c(n3)CCC4)c2)C(C)C)c1
Aliases
BDBM50465575 (preferred) N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-3-methoxy-N-propan-2-ylbenzamide (source_name) BDBM50465575 (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:BDBM50465575 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465575 Open - 10.1021/acs.jmedchem.8b00375 PMID: 29889518
PubChem CID134369560 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(C(=O)N(Cc2cccc(-c3cn4c(n3)CCC4)c2)C(C)C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057241/BDB057241.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057241/BDB057241.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057241/BDB057241.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057241/BDB057241.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057241/BDB057241.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50465575 Ki 503 nM Moderate DOI: 10.1021/acs.jmedchem.8b00375
PMID: 29889518 		1