< Back to small molecule database

BDBM50501833

E3L058013
Internal ID: BDB058013
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058013/BDB058013.sdf
Basic Properties
Compound ID
E3L058013
Internal ID
BDB058013
Molecular formula
C17H10FN5O3
Molecular weight
351.297000
Exact mass
351.076767
XLogP
1.7209
TPSA
123.8500
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 52.00000000 nM
2 activity record(s) imported
InChIKey
XYMUVBUGCMKVJH-QPEQYQDCSA-N
SMILES
NC(=O)c1cccc2c1O/C(=C\c1ccc(-c3nn[nH]n3)c(F)c1)C2=O
Aliases
BDBM50501833 (preferred) (2Z)-2-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (source_name) BDBM50501833 (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:BDBM50501833 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50501833 Open - 10.1021/acs.jmedchem.8b01709 PMID: 31042381
PubChem CID155529239 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c1O/C(=C\c1ccc(-c3nn[nH]n3)c(F)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058013/BDB058013.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058013/BDB058013.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058013/BDB058013.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058013/BDB058013.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058013/BDB058013.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50501833 IC50 56 nM High DOI: 10.1021/acs.jmedchem.8b01709
PMID: 31042381 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50501833 IC50 52 nM High DOI: 10.1021/acs.jmedchem.8b01709
PMID: 31042381 		1