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BDBM50501836

E3L058016
Internal ID: BDB058016
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058016/BDB058016.sdf
Basic Properties
Compound ID
E3L058016
Internal ID
BDB058016
Molecular formula
C18H13N5O4
Molecular weight
363.333000
Exact mass
363.096754
XLogP
1.5904
TPSA
133.0800
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 47.00000000 nM
2 activity record(s) imported
InChIKey
UNIBAROCFQUNJP-AUWJEWJLSA-N
SMILES
COc1cc(-c2nn[nH]n2)ccc1/C=C1\Oc2c(C(N)=O)cccc2C1=O
Aliases
BDBM50501836 (preferred) (2Z)-2-[[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (source_name) BDBM50501836 (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:BDBM50501836 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50501836 Open - 10.1021/acs.jmedchem.8b01709 PMID: 31042381
PubChem CID155541447 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2nn[nH]n2)ccc1/C=C1\Oc2c(C(N)=O)cccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058016/BDB058016.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058016/BDB058016.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058016/BDB058016.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058016/BDB058016.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058016/BDB058016.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50501836 IC50 47 nM High DOI: 10.1021/acs.jmedchem.8b01709
PMID: 31042381 		2 source records