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4-(4-Carbamoylphenoxy)benzamide

E3L008104
Internal ID: BDB008104
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008104/BDB008104.sdf
Basic Properties
Compound ID
E3L008104
Internal ID
BDB008104
Molecular formula
C14H12N2O3
Molecular weight
256.261000
Exact mass
256.084792
XLogP
1.6767
TPSA
95.4100
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
IC50 > 100000.00000000 nM
5 activity record(s) imported
InChIKey
XZRCQWLPMXFGHE-UHFFFAOYSA-N
SMILES
NC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1
Aliases
BDBM199181 (preferred) 4-(4-Carbamoylphenoxy)benzamide (source_name) BDBM199181 (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:BDBM199181 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM199181 Open - 10.1016/j.chembiol.2016.08.012; 10.1016/j.bmcl.2018.04.056; 10.1016/j.ejmech.2018.06.047; 10.7270/Q26D5Z03 PMID: 27667561; 29748053; 30006177; 35608571
PubChem CID236501 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008104/BDB008104.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008104/BDB008104.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008104/BDB008104.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008104/BDB008104.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008104/BDB008104.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM199181 IC50 >100000 nM Low DOI: 10.7270/Q26D5Z03
PMID: 35608571 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM199181 IC50 >100000 nM Low DOI: 10.1016/j.ejmech.2018.06.047
PMID: 30006177 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM199181 IC50 >100000 nM Low DOI: 10.1016/j.bmcl.2018.04.056
PMID: 29748053 		2 source records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM199181 IC50 >100000 nM Low DOI: 10.1016/j.chembiol.2016.08.012
PMID: 27667561 		1