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4-(4-Carbamoylphenoxy)benzoic acid

E3L057409
Internal ID: BDB057409
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057409/BDB057409.sdf
Basic Properties
Compound ID
E3L057409
Internal ID
BDB057409
Molecular formula
C14H11NO4
Molecular weight
257.245000
Exact mass
257.068808
XLogP
2.2760
TPSA
89.6200
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
FIHJPVBFFYAION-UHFFFAOYSA-N
SMILES
NC(=O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1
Aliases
BDBM50468579 (preferred) 4-(4-Carbamoylphenoxy)benzoic acid (source_name) BDBM50468579 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50468579 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50468579 Open - 10.1016/j.ejmech.2018.06.047 PMID: 30006177
PubChem CID28825295 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057409/BDB057409.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057409/BDB057409.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057409/BDB057409.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057409/BDB057409.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057409/BDB057409.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50468579 IC50 >100000 nM Low DOI: 10.1016/j.ejmech.2018.06.047
PMID: 30006177 		1