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BDBM50465582

E3L057248
Internal ID: BDB057248
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB057248/BDB057248.sdf
Basic Properties
Compound ID
E3L057248
Internal ID
BDB057248
Molecular formula
C24H25Cl2N3O2
Molecular weight
458.389000
Exact mass
457.132382
XLogP
5.4492
TPSA
56.1500
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 9.90000000 nM
1 activity record(s) imported
InChIKey
WLIGSGXPGRTAPA-UHFFFAOYSA-N
SMILES
CC(C)Oc1ccc(-c2cn3c(n2)CCC3)cc1CNC(=O)Cc1ccc(Cl)c(Cl)c1
Aliases
BDBM50465582 (preferred) 2-(3,4-dichlorophenyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-propan-2-yloxyphenyl]methyl]acetamide (source_name) BDBM50465582 (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:BDBM50465582 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465582 Open - 10.1021/acs.jmedchem.8b00375 PMID: 29889518
PubChem CID134369648 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Oc1ccc(-c2cn3c(n2)CCC3)cc1CNC(=O)Cc1ccc(Cl)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057248/BDB057248.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057248/BDB057248.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057248/BDB057248.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057248/BDB057248.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057248/BDB057248.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50465582 Ki 9.9 nM Very high DOI: 10.1021/acs.jmedchem.8b00375
PMID: 29889518 		1