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BDBM50465593

E3L057259
Internal ID: BDB057259
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB057259/BDB057259.sdf
Basic Properties
Compound ID
E3L057259
Internal ID
BDB057259
Molecular formula
C30H35N3O3
Molecular weight
485.628000
Exact mass
485.267842
XLogP
5.7970
TPSA
56.5900
HBA / HBD
4 / 0
Rotatable bonds
9
Heavy atoms / rings
36 / 6
Activity summary
Ki unknown 3.50000000 nM
1 activity record(s) imported
InChIKey
OSPGDFKBCFSGOZ-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)N(Cc2cc(-c3cn4c(n3)CCC4)ccc2OC2CCC2)CC2CC2)ccc1C
Aliases
BDBM50465593 (preferred) N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-N-(cyclopropylmethyl)-3-methoxy-4-methylbenzamide (source_name) BDBM50465593 (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:BDBM50465593 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465593 Open - 10.1021/acs.jmedchem.8b00375 PMID: 29889518
PubChem CID134364156 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)N(Cc2cc(-c3cn4c(n3)CCC4)ccc2OC2CCC2)CC2CC2)ccc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057259/BDB057259.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057259/BDB057259.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057259/BDB057259.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057259/BDB057259.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057259/BDB057259.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50465593 Ki 3.5 nM Very high DOI: 10.1021/acs.jmedchem.8b00375
PMID: 29889518 		1