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BDBM50238146

E3L049365
Internal ID: BDB049365
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB049365/BDB049365.sdf
Basic Properties
Compound ID
E3L049365
Internal ID
BDB049365
Molecular formula
C29H31N3O3
Molecular weight
469.585000
Exact mass
469.236542
XLogP
4.1895
TPSA
56.5900
HBA / HBD
5 / 0
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 210.00000000 nM
1 activity record(s) imported
InChIKey
ZSTNBLSPAMZIQD-UHFFFAOYSA-N
SMILES
COc1cc(-c2ccc3c(c2)nc(CCc2ccccc2)n3CCN2CCOCC2)cccc1=O
Aliases
BDBM50238146 (preferred) 2-Methoxy-4-{1-[2-(Morpholin-4-Yl)ethyl]-2-(2-Phenylethyl)-1h-Benzimidazol-5-Yl}cyclohepta-2,4,6-Trien-1-One (source_name) BDBM50238146 (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:BDBM50238146 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50238146 Open - 10.1021/acs.jmedchem.6b01839 PMID: 28375629
PubChem CID91971372 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2ccc3c(c2)nc(CCc2ccccc2)n3CCN2CCOCC2)cccc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049365/BDB049365.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049365/BDB049365.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049365/BDB049365.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049365/BDB049365.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049365/BDB049365.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50238146 IC50 210 nM Moderate DOI: 10.1021/acs.jmedchem.6b01839
PMID: 28375629 		1