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BDBM50501851

E3L058031
Internal ID: BDB058031
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058031/BDB058031.sdf
Basic Properties
Compound ID
E3L058031
Internal ID
BDB058031
Molecular formula
C26H19FN4O4
Molecular weight
470.460000
Exact mass
470.139033
XLogP
3.3896
TPSA
127.1700
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 49.00000000 nM
2 activity record(s) imported
InChIKey
WQVWSKPWEYNALT-MTJSOVHGSA-N
SMILES
NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NCCc3nc4cc(F)ccc4[nH]3)cc1)C2=O
Aliases
BDBM50501851 (preferred) (2Z)-2-[[4-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (source_name) BDBM50501851 (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:BDBM50501851 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50501851 Open - 10.1021/acs.jmedchem.8b01709 PMID: 31042381
PubChem CID155521429 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)NCCc3nc4cc(F)ccc4[nH]3)cc1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058031/BDB058031.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058031/BDB058031.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058031/BDB058031.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058031/BDB058031.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058031/BDB058031.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50501851 IC50 51 nM High DOI: 10.1021/acs.jmedchem.8b01709
PMID: 31042381 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50501851 IC50 49 nM High DOI: 10.1021/acs.jmedchem.8b01709
PMID: 31042381 		1