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BDBM50501877

E3L058057
Internal ID: BDB058057
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058057/BDB058057.sdf
Basic Properties
Compound ID
E3L058057
Internal ID
BDB058057
Molecular formula
C17H11NO5
Molecular weight
309.277000
Exact mass
309.063722
XLogP
2.0999
TPSA
106.6900
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 68.00000000 nM
2 activity record(s) imported
InChIKey
DJONVZCTJZGPQX-JYRVWZFOSA-N
SMILES
NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)O)cc1)C2=O
Aliases
BDBM50501877 (preferred) 4-[(Z)-(7-carbamoyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid (source_name) BDBM50501877 (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:BDBM50501877 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50501877 Open - 10.1021/acs.jmedchem.8b01709 PMID: 31042381
PubChem CID155569264 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)O)cc1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058057/BDB058057.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058057/BDB058057.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058057/BDB058057.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058057/BDB058057.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058057/BDB058057.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50501877 IC50 68 nM High DOI: 10.1021/acs.jmedchem.8b01709
PMID: 31042381 		2 source records