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BDBM50178203

E3L047637
Internal ID: BDB047637
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB047637/BDB047637.sdf
Basic Properties
Compound ID
E3L047637
Internal ID
BDB047637
Molecular formula
C11H14N2O
Molecular weight
190.246000
Exact mass
190.110613
XLogP
2.2193
TPSA
41.1300
HBA / HBD
2 / 2
Rotatable bonds
0
Heavy atoms / rings
14 / 2
Activity summary
IC50 > 200000.00000000 nM
1 activity record(s) imported
InChIKey
LHMWSVAJMJMOSV-UHFFFAOYSA-N
SMILES
CC1(C)CC(=O)Nc2ccccc2N1
Aliases
BDBM50178203 (preferred) 4,4-dimethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one (source_name) BDBM50178203 (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:BDBM50178203 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50178203 Open - 10.1021/acsmedchemlett.6b00075 PMID: 27190605
PubChem CID12206142 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CC(=O)Nc2ccccc2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047637/BDB047637.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047637/BDB047637.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047637/BDB047637.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047637/BDB047637.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047637/BDB047637.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178203 IC50 >200000 nM Low DOI: 10.1021/acsmedchemlett.6b00075
PMID: 27190605 		1