< Back to small molecule database

BDBM50311821

E3L051948
Internal ID: BDB051948
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051948/BDB051948.sdf
Basic Properties
Compound ID
E3L051948
Internal ID
BDB051948
Molecular formula
C20H18N2O4
Molecular weight
350.374000
Exact mass
350.126657
XLogP
3.8143
TPSA
88.4000
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 2800.00000000 nM
1 activity record(s) imported
InChIKey
DDPYUDRSSKCEBJ-UHFFFAOYSA-N
SMILES
CCc1cc(NC(=O)c2cn(C(C)=O)c3ccccc23)cc(C(=O)O)c1
Aliases
BDBM50311821 (preferred) 3-[(1-Acetylindole-3-carbonyl)amino]-5-ethylbenzoic acid (source_name) BDBM50311821 (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:BDBM50311821 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311821 Open - 10.1016/j.ejmech.2018.01.087 PMID: 29448139
PubChem CID141736375 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(NC(=O)c2cn(C(C)=O)c3ccccc23)cc(C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051948/BDB051948.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051948/BDB051948.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051948/BDB051948.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051948/BDB051948.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051948/BDB051948.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50311821 IC50 2800 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1