< Back to small molecule database

BDBM50148558

E3L046759
Internal ID: BDB046759
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB046759/BDB046759.sdf
Basic Properties
Compound ID
E3L046759
Internal ID
BDB046759
Molecular formula
C18H18N2O5
Molecular weight
342.351000
Exact mass
342.121572
XLogP
2.3954
TPSA
104.7300
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
25 / 2
Activity summary
Kd unknown 37000.00000000 nM
1 activity record(s) imported
InChIKey
QVHILRBUZBDTKS-UHFFFAOYSA-N
SMILES
CCOc1ccc(C(=O)NC)cc1NC(=O)c1cccc(C(=O)O)c1
Aliases
BDBM50148558 (preferred) 3-[[2-Ethoxy-5-(methylcarbamoyl)phenyl]carbamoyl]benzoic acid (source_name) BDBM50148558 (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:BDBM50148558 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148558 Open - 10.1021/acs.jmedchem.5b00172 PMID: 26043365
PubChem CID118626410 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(C(=O)NC)cc1NC(=O)c1cccc(C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046759/BDB046759.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046759/BDB046759.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046759/BDB046759.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046759/BDB046759.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046759/BDB046759.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50148558 Kd 37000 nM Low DOI: 10.1021/acs.jmedchem.5b00172
PMID: 26043365 		1