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BDBM50178187

E3L047629
Internal ID: BDB047629
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB047629/BDB047629.sdf
Basic Properties
Compound ID
E3L047629
Internal ID
BDB047629
Molecular formula
C18H19N3O2
Molecular weight
309.369000
Exact mass
309.147727
XLogP
2.7592
TPSA
70.2300
HBA / HBD
3 / 3
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 530.00000000 nM
1 activity record(s) imported
InChIKey
NUBAPEXWNUTLEU-GFCCVEGCSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(C(=O)NCc3ccccc3)c2N1
Aliases
BDBM50178187 (preferred) (4R)-N-benzyl-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide (source_name) BDBM50178187 (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:BDBM50178187 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50178187 Open - 10.1021/acsmedchemlett.6b00075 PMID: 27190605
PubChem CID127053005 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(C(=O)NCc3ccccc3)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047629/BDB047629.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047629/BDB047629.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047629/BDB047629.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047629/BDB047629.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047629/BDB047629.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178187 IC50 530 nM Moderate DOI: 10.1021/acsmedchemlett.6b00075
PMID: 27190605 		1