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

E3L046767
Internal ID: BDB046767
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB046767/BDB046767.sdf
Basic Properties
Compound ID
E3L046767
Internal ID
BDB046767
Molecular formula
C19H17NO4
Molecular weight
323.348000
Exact mass
323.115758
XLogP
3.7171
TPSA
83.4700
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 15000.00000000 nM
1 activity record(s) imported
InChIKey
LRXDOXPMBNFPSL-UHFFFAOYSA-N
SMILES
CC(=O)c1ccc(C2CC2)c(NC(=O)c2cccc(C(=O)O)c2)c1
Aliases
BDBM50148566 (preferred) 3-[(5-Acetyl-2-cyclopropylphenyl)carbamoyl]benzoic acid (source_name) BDBM50148566 (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:BDBM50148566 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148566 Open - 10.1021/acs.jmedchem.5b00172 PMID: 26043365
PubChem CID118626439 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1ccc(C2CC2)c(NC(=O)c2cccc(C(=O)O)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046767/BDB046767.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046767/BDB046767.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046767/BDB046767.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046767/BDB046767.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046767/BDB046767.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50148566 IC50 15000 nM Low DOI: 10.1021/acs.jmedchem.5b00172
PMID: 26043365 		1