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BDBM50396747

E3L055048
Internal ID: BDB055048
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055048/BDB055048.sdf
Basic Properties
Compound ID
E3L055048
Internal ID
BDB055048
Molecular formula
C14H14N2O4
Molecular weight
274.276000
Exact mass
274.095357
XLogP
1.3648
TPSA
108.5500
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 1660.00000000 nM
1 activity record(s) imported
InChIKey
LHNKAKMIKQLNCA-UHFFFAOYSA-N
SMILES
Cc1oc(C(N)=O)cc1COc1ccccc1C(N)=O
Aliases
BDBM50396747 (preferred) 4-[(2-Carbamoylphenoxy)methyl]-5-methylfuran-2-carboxamide (source_name) BDBM50396747 (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:BDBM50396747 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50396747 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
PubChem CID823807 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(C(N)=O)cc1COc1ccccc1C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055048/BDB055048.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055048/BDB055048.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055048/BDB055048.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055048/BDB055048.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055048/BDB055048.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50396747 IC50 1660 nM Low DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1