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BDBM50238145

E3L049364
Internal ID: BDB049364
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB049364/BDB049364.sdf
Basic Properties
Compound ID
E3L049364
Internal ID
BDB049364
Molecular formula
C28H32N4O2
Molecular weight
456.590000
Exact mass
456.252526
XLogP
4.0023
TPSA
52.2900
HBA / HBD
4 / 0
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 500.00000000 nM
1 activity record(s) imported
InChIKey
VJPNDTGRCJSOKE-UHFFFAOYSA-N
SMILES
CCn1cc(-c2ccc3c(c2)nc(CCc2ccccc2)n3CCN2CCOCC2)ccc1=O
Aliases
BDBM50238145 (preferred) 1-Ethyl-5-[1-(2-morpholin-4-ylethyl)-2-(2-phenylethyl)benzimidazol-5-yl]pyridin-2-one (source_name) BDBM50238145 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50238145 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50238145 Open - 10.1021/acs.jmedchem.6b01839 PMID: 28375629
PubChem CID137631629 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(-c2ccc3c(c2)nc(CCc2ccccc2)n3CCN2CCOCC2)ccc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049364/BDB049364.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049364/BDB049364.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049364/BDB049364.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049364/BDB049364.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049364/BDB049364.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50238145 IC50 500 nM Moderate DOI: 10.1021/acs.jmedchem.6b01839
PMID: 28375629 		1