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1-Acetylbenzimidazole-2-carbonitrile

E3L051907
Internal ID: BDB051907
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051907/BDB051907.sdf
Basic Properties
Compound ID
E3L051907
Internal ID
BDB051907
Molecular formula
C10H7N3O
Molecular weight
185.186000
Exact mass
185.058912
XLogP
1.5681
TPSA
58.6800
HBA / HBD
3 / 0
Rotatable bonds
0
Heavy atoms / rings
14 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
JNDVBICHYCVUQC-UHFFFAOYSA-N
SMILES
CC(=O)n1c(C#N)nc2ccccc21
Aliases
BDBM50311452 (preferred) 1-Acetylbenzimidazole-2-carbonitrile (source_name) BDBM50311452 (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:BDBM50311452 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311452 Open - 10.1016/j.ejmech.2018.01.087 PMID: 29448139
PubChem CID46786182 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)n1c(C#N)nc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051907/BDB051907.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051907/BDB051907.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051907/BDB051907.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051907/BDB051907.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051907/BDB051907.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50311452 IC50 >50000 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1