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BDBM50501862

E3L058042
Internal ID: BDB058042
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058042/BDB058042.sdf
Basic Properties
Compound ID
E3L058042
Internal ID
BDB058042
Molecular formula
C18H13N5O3
Molecular weight
347.334000
Exact mass
347.101839
XLogP
1.5922
TPSA
112.9900
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 > 50.00000000 nM
1 activity record(s) imported
InChIKey
WZDFRBODSHYHBJ-ZROIWOOFSA-N
SMILES
Cn1nnc(-c2ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc2)n1
Aliases
BDBM50501862 (preferred) (2Z)-2-[[4-(2-methyltetrazol-5-yl)phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (source_name) BDBM50501862 (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:BDBM50501862 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50501862 Open - 10.1021/acs.jmedchem.8b01709 PMID: 31042381
PubChem CID155541970 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nnc(-c2ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058042/BDB058042.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058042/BDB058042.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058042/BDB058042.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058042/BDB058042.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058042/BDB058042.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50501862 IC50 >50 nM Uncertain DOI: 10.1021/acs.jmedchem.8b01709
PMID: 31042381 		1