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BDBM50238256

E3L049376
Internal ID: BDB049376
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB049376/BDB049376.sdf
Basic Properties
Compound ID
E3L049376
Internal ID
BDB049376
Molecular formula
C28H34N4O4
Molecular weight
490.604000
Exact mass
490.258006
XLogP
4.4427
TPSA
74.7800
HBA / HBD
7 / 0
Rotatable bonds
9
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 470.00000000 nM
1 activity record(s) imported
InChIKey
JKZPYPCQYQOWSK-UHFFFAOYSA-N
SMILES
COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1OC
Aliases
BDBM50238256 (preferred) 4-[2-[2-[2-(3,4-Dimethoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]morpholine (source_name) BDBM50238256 (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:BDBM50238256 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50238256 Open - 10.1021/acs.jmedchem.6b01839 PMID: 28375629
PubChem CID137649815 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049376/BDB049376.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049376/BDB049376.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049376/BDB049376.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049376/BDB049376.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049376/BDB049376.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50238256 IC50 470 nM Moderate DOI: 10.1021/acs.jmedchem.6b01839
PMID: 28375629 		1