< Back to small molecule database

BDBM50311835

E3L051962
Internal ID: BDB051962
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051962/BDB051962.sdf
Basic Properties
Compound ID
E3L051962
Internal ID
BDB051962
Molecular formula
C27H22N2O7
Molecular weight
486.480000
Exact mass
486.142701
XLogP
4.6987
TPSA
116.0900
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 690.00000000 nM
1 activity record(s) imported
InChIKey
YEXZXANCTNBBKW-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3ccc4c(c3)OCCO4)c1)cn2C(C)=O
Aliases
BDBM50311835 (preferred) 3-[(1-Acetyl-5-methoxyindole-3-carbonyl)amino]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid (source_name) BDBM50311835 (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:BDBM50311835 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311835 Open - 10.1016/j.ejmech.2018.01.087 PMID: 29448139
PubChem CID141736357 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3ccc4c(c3)OCCO4)c1)cn2C(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051962/BDB051962.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051962/BDB051962.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051962/BDB051962.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051962/BDB051962.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051962/BDB051962.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50311835 IC50 690 nM Moderate DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1