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BDBM50178217

E3L047642
Internal ID: BDB047642
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB047642/BDB047642.sdf
Basic Properties
Compound ID
E3L047642
Internal ID
BDB047642
Molecular formula
C10H12N2O
Molecular weight
176.219000
Exact mass
176.094963
XLogP
1.8292
TPSA
41.1300
HBA / HBD
2 / 2
Rotatable bonds
0
Heavy atoms / rings
13 / 2
Activity summary
IC50 unknown 32000.00000000 nM
2 activity record(s) imported
InChIKey
BBPWQLMHOSRDMA-UHFFFAOYSA-N
SMILES
CC1CC(=O)Nc2ccccc2N1
Aliases
BDBM50178217 (preferred) 1H-1,5-Benzodiazepin-2-one, 2,3,4,5-tetrahydro-4-methyl- (source_name) BDBM50178217 (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:BDBM50178217 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50178217 Open - 10.1021/acsmedchemlett.6b00075; 10.1021/acs.jmedchem.2c01638 PMID: 27190605; 36695774
PubChem CID19868 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CC(=O)Nc2ccccc2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047642/BDB047642.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047642/BDB047642.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047642/BDB047642.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047642/BDB047642.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047642/BDB047642.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178217 IC50 32000 nM Low DOI: 10.1021/acsmedchemlett.6b00075
PMID: 27190605 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178217 IC50 32000 nM Low DOI: 10.1021/acs.jmedchem.2c01638
PMID: 36695774 		1