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4-[(2-Carbamoylphenoxy)methyl]benzamide

E3L056490
Internal ID: BDB056490
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056490/BDB056490.sdf
Basic Properties
Compound ID
E3L056490
Internal ID
BDB056490
Molecular formula
C15H14N2O3
Molecular weight
270.288000
Exact mass
270.100442
XLogP
1.4634
TPSA
95.4100
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 820.00000000 nM
1 activity record(s) imported
InChIKey
HLCVWGOKHYWXAJ-UHFFFAOYSA-N
SMILES
NC(=O)c1ccc(COc2ccccc2C(N)=O)cc1
Aliases
BDBM50445831 (preferred) 4-[(2-Carbamoylphenoxy)methyl]benzamide (source_name) BDBM50445831 (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:BDBM50445831 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445831 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
PubChem CID27319973 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ccc(COc2ccccc2C(N)=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056490/BDB056490.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056490/BDB056490.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056490/BDB056490.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056490/BDB056490.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056490/BDB056490.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445831 IC50 820 nM Moderate DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1