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BDBM50178192

E3L047631
Internal ID: BDB047631
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB047631/BDB047631.sdf
Basic Properties
Compound ID
E3L047631
Internal ID
BDB047631
Molecular formula
C18H20N2O2
Molecular weight
296.370000
Exact mass
296.152478
XLogP
3.9692
TPSA
50.3600
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 652.00000000 nM
2 activity record(s) imported
InChIKey
ORPRVEZBBPKRRY-CHWSQXEVSA-N
SMILES
C[C@@H]1CC(=O)Nc2ccc(O[C@H](C)c3ccccc3)cc2N1
Aliases
BDBM50178192 (preferred) (4r)-4-Methyl-7-[(1r)-1-Phenylethoxy]-1,3,4,5-Tetrahydro-2h-1,5-Benzodiazepin-2-One (source_name) BDBM50178192 (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:BDBM50178192 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50178192 Open - 10.7270/Q2GM89FR; 10.1021/acsmedchemlett.6b00075 PMID: 27190605
PubChem CID121271705 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2ccc(O[C@H](C)c3ccccc3)cc2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047631/BDB047631.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047631/BDB047631.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047631/BDB047631.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047631/BDB047631.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047631/BDB047631.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178192 IC50 652 nM Moderate DOI: 10.7270/Q2GM89FR 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178192 IC50 4100 nM Low DOI: 10.1021/acsmedchemlett.6b00075
PMID: 27190605 		1