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BDBM50238261

E3L049381
Internal ID: BDB049381
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB049381/BDB049381.sdf
Basic Properties
Compound ID
E3L049381
Internal ID
BDB049381
Molecular formula
C26H28N4O3
Molecular weight
444.535000
Exact mass
444.216141
XLogP
3.9521
TPSA
73.3900
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 360.00000000 nM
1 activity record(s) imported
InChIKey
SHSMIMZSNBLZIR-UHFFFAOYSA-N
SMILES
Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccccc1)n2CC(=O)N1CCOCC1
Aliases
BDBM50238261 (preferred) 2-[5-(3,5-Dimethyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)benzimidazol-1-yl]-1-morpholin-4-ylethanone (source_name) BDBM50238261 (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:BDBM50238261 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50238261 Open - 10.1021/acs.jmedchem.6b01839 PMID: 28375629
PubChem CID137649906 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccccc1)n2CC(=O)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049381/BDB049381.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049381/BDB049381.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049381/BDB049381.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049381/BDB049381.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049381/BDB049381.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50238261 IC50 360 nM Moderate DOI: 10.1021/acs.jmedchem.6b01839
PMID: 28375629 		1