< Back to small molecule database

BDBM50465566

E3L057232
Internal ID: BDB057232
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB057232/BDB057232.sdf
Basic Properties
Compound ID
E3L057232
Internal ID
BDB057232
Molecular formula
C13H12N2O2
Molecular weight
228.251000
Exact mass
228.089878
XLogP
2.2250
TPSA
36.2800
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
17 / 4
Activity summary
Ki unknown 64000.00000000 nM
1 activity record(s) imported
InChIKey
DVDJUGXQHFTHNO-UHFFFAOYSA-N
SMILES
c1cc2c(cc1-c1cn3c(n1)CCC3)OCO2
Aliases
BDBM50465566 (preferred) 2-(1,3-benzodioxol-5-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole (source_name) BDBM50465566 (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:BDBM50465566 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465566 Open - 10.1021/acs.jmedchem.8b00375 PMID: 29889518
PubChem CID145989019 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc2c(cc1-c1cn3c(n1)CCC3)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057232/BDB057232.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057232/BDB057232.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057232/BDB057232.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057232/BDB057232.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057232/BDB057232.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50465566 Ki 64000 nM Low DOI: 10.1021/acs.jmedchem.8b00375
PMID: 29889518 		1