< Back to small molecule database

BDBM50198751

E3L048299
Internal ID: BDB048299
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB048299/BDB048299.sdf
Basic Properties
Compound ID
E3L048299
Internal ID
BDB048299
Molecular formula
C27H35N3O5
Molecular weight
481.593000
Exact mass
481.257671
XLogP
3.3258
TPSA
80.3400
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
Kd unknown 134.00000000 nM
2 activity record(s) imported
InChIKey
CUJLWYCUPPPASA-NRFANRHFSA-N
SMILES
CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(=O)N[C@H]2CCCN(C)C2)C1
Aliases
BDBM50198751 (preferred) 7-(3,5-Dimethoxyphenyl)-N-[(3s)-1-Methylpiperidin-3-Yl]-4-Propanoyl-2,3,4,5-Tetrahydro-1,4-Benzoxazepine-9-Carboxamide (source_name) BDBM50198751 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50198751 medium
; target=CREB-binding protein
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50198751 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50198751 Open - 10.1021/acs.jmedchem.6b00774 PMID: 27673482
PubChem CID122172830 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(=O)N[C@H]2CCCN(C)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048299/BDB048299.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048299/BDB048299.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048299/BDB048299.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048299/BDB048299.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048299/BDB048299.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50198751 Kd 134 nM Moderate DOI: 10.1021/acs.jmedchem.6b00774
PMID: 27673482 		1
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50198751 Kd 134 nM Moderate DOI: 10.1021/acs.jmedchem.6b00774
PMID: 27673482 		1