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BDBM50465596

E3L057262
Internal ID: BDB057262
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB057262/BDB057262.sdf
Basic Properties
Compound ID
E3L057262
Internal ID
BDB057262
Molecular formula
C13H14N2O
Molecular weight
214.268000
Exact mass
214.110613
XLogP
2.5049
TPSA
27.0500
HBA / HBD
2 / 0
Rotatable bonds
2
Heavy atoms / rings
16 / 3
Activity summary
Ki unknown 61000.00000000 nM
1 activity record(s) imported
InChIKey
WOYRQBRHXBCHHZ-UHFFFAOYSA-N
SMILES
COc1ccc(-c2cn3c(n2)CCC3)cc1
Aliases
BDBM50465596 (preferred) 2-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole (source_name) BDBM50465596 (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:BDBM50465596 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465596 Open - 10.1021/acs.jmedchem.8b00375 PMID: 29889518
PubChem CID910123 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2cn3c(n2)CCC3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057262/BDB057262.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057262/BDB057262.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057262/BDB057262.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057262/BDB057262.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057262/BDB057262.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50465596 Ki 61000 nM Low DOI: 10.1021/acs.jmedchem.8b00375
PMID: 29889518 		1