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3-[(5-Acetyl-2-propoxyphenyl)carbamoyl]benzoic acid

E3L046766
Internal ID: BDB046766
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB046766/BDB046766.sdf
Basic Properties
Compound ID
E3L046766
Internal ID
BDB046766
Molecular formula
C19H19NO5
Molecular weight
341.363000
Exact mass
341.126323
XLogP
3.6285
TPSA
92.7000
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
25 / 2
Activity summary
IC50 unknown 7400.00000000 nM
1 activity record(s) imported
InChIKey
NUPMODQPNRAEJX-UHFFFAOYSA-N
SMILES
CCCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(C(=O)O)c1
Aliases
BDBM50148565 (preferred) 3-[(5-Acetyl-2-propoxyphenyl)carbamoyl]benzoic acid (source_name) BDBM50148565 (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:BDBM50148565 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148565 Open - 10.1021/acs.jmedchem.5b00172 PMID: 26043365
PubChem CID118626440 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046766/BDB046766.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046766/BDB046766.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046766/BDB046766.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046766/BDB046766.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046766/BDB046766.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50148565 IC50 7400 nM Low DOI: 10.1021/acs.jmedchem.5b00172
PMID: 26043365 		1