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BDBM50311459

E3L051914
Internal ID: BDB051914
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051914/BDB051914.sdf
Basic Properties
Compound ID
E3L051914
Internal ID
BDB051914
Molecular formula
C25H20N2O5
Molecular weight
428.444000
Exact mass
428.137222
XLogP
4.9275
TPSA
97.6300
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 2070.00000000 nM
1 activity record(s) imported
InChIKey
SGVSTVDJEXNVNB-UHFFFAOYSA-N
SMILES
COc1cccc(-c2cc(NC(=O)c3cn(C(C)=O)c4ccccc34)cc(C(=O)O)c2)c1
Aliases
BDBM50311459 (preferred) 3-[(1-Acetylindole-3-carbonyl)amino]-5-(3-methoxyphenyl)benzoic acid (source_name) BDBM50311459 (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:BDBM50311459 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311459 Open - 10.1016/j.ejmech.2018.01.087 PMID: 29448139
PubChem CID141736369 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(-c2cc(NC(=O)c3cn(C(C)=O)c4ccccc34)cc(C(=O)O)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051914/BDB051914.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051914/BDB051914.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051914/BDB051914.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051914/BDB051914.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051914/BDB051914.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50311459 IC50 2070 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1