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BDBM50178163

E3L047620
Internal ID: BDB047620
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB047620/BDB047620.sdf
Basic Properties
Compound ID
E3L047620
Internal ID
BDB047620
Molecular formula
C23H22N2O2
Molecular weight
358.441000
Exact mass
358.168128
XLogP
5.0752
TPSA
50.3600
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 45.00000000 nM
3 activity record(s) imported
InChIKey
XKIQUMIGIBMUJB-MRXNPFEDSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(-c3cccc(OCc4ccccc4)c3)c2N1
Aliases
BDBM50178163 (preferred) (4r)-6-[3-(Benzyloxy)phenyl]-4-Methyl-1,3,4,5-Tetrahydro-2h-1,5-Benzodiazepin-2-One (source_name) BDBM50178163 (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:BDBM50178163 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50178163 Open - 10.7270/Q2GM89FR; 10.1021/acsmedchemlett.6b00075 PMID: 27190605
PubChem CID121278062 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(-c3cccc(OCc4ccccc4)c3)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047620/BDB047620.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047620/BDB047620.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047620/BDB047620.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047620/BDB047620.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047620/BDB047620.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178163 IC50 45 nM High DOI: 10.7270/Q2GM89FR 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178163 IC50 110 nM Moderate DOI: 10.1021/acsmedchemlett.6b00075
PMID: 27190605 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178163 EC50 >10000 nM Low DOI: 10.1021/acsmedchemlett.6b00075
PMID: 27190605 		1