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BDBM50148555

E3L046756
Internal ID: BDB046756
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB046756/BDB046756.sdf
Basic Properties
Compound ID
E3L046756
Internal ID
BDB046756
Molecular formula
C20H21NO6
Molecular weight
371.389000
Exact mass
371.136887
XLogP
3.3848
TPSA
101.9300
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
27 / 2
Activity summary
Kd unknown 530.00000000 nM
3 activity record(s) imported
InChIKey
GTJKBLFFCRMRAD-UHFFFAOYSA-N
SMILES
CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(COC)cc(C(=O)O)c1
Aliases
BDBM50148555 (preferred) 3-[(5-Acetyl-2-ethoxyphenyl)carbamoyl]-5-(methoxymethyl)benzoic acid (source_name) BDBM50148555 (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:BDBM50148555 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148555 Open - 10.1021/acs.jmedchem.5b00172 PMID: 26043365
PubChem CID118626445 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(COC)cc(C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046756/BDB046756.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046756/BDB046756.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046756/BDB046756.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046756/BDB046756.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046756/BDB046756.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50148555 IC50 2000 nM Low DOI: 10.1021/acs.jmedchem.5b00172
PMID: 26043365 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50148555 Kd 530 nM Moderate DOI: 10.1021/acs.jmedchem.5b00172
PMID: 26043365 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50148555 Kd 800 nM Moderate DOI: 10.1021/acs.jmedchem.5b00172
PMID: 26043365 		1