< Back to small molecule database

BDBM50311824

E3L051951
Internal ID: BDB051951
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051951/BDB051951.sdf
Basic Properties
Compound ID
E3L051951
Internal ID
BDB051951
Molecular formula
C22H21N3O4
Molecular weight
391.427000
Exact mass
391.153206
XLogP
4.0738
TPSA
100.4300
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 21580.00000000 nM
1 activity record(s) imported
InChIKey
RUVOTMIQRRZLBW-UHFFFAOYSA-N
SMILES
CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)ccc2NCC2CC2)c2ccccc21
Aliases
BDBM50311824 (preferred) 3-[(1-Acetylindole-3-carbonyl)amino]-4-(cyclopropylmethylamino)benzoic acid (source_name) BDBM50311824 (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:BDBM50311824 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311824 Open - 10.1016/j.ejmech.2018.01.087 PMID: 29448139
PubChem CID145973362 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)ccc2NCC2CC2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051951/BDB051951.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051951/BDB051951.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051951/BDB051951.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051951/BDB051951.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051951/BDB051951.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50311824 IC50 21580 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1