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BDBM50501854

E3L058034
Internal ID: BDB058034
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058034/BDB058034.sdf
Basic Properties
Compound ID
E3L058034
Internal ID
BDB058034
Molecular formula
C27H20N4O4
Molecular weight
464.481000
Exact mass
464.148455
XLogP
3.5176
TPSA
118.3800
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 29.00000000 nM
2 activity record(s) imported
InChIKey
MBHLAHGJFBPVGL-UUYOSTAYSA-N
SMILES
NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CC(c4nc5ccccc5[nH]4)C3)cc1)C2=O
Aliases
BDBM50501854 (preferred) (2Z)-2-[[4-[3-(1H-benzimidazol-2-yl)azetidine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (source_name) BDBM50501854 (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:BDBM50501854 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50501854 Open - 10.1021/acs.jmedchem.8b01709 PMID: 31042381
PubChem CID155512744 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)N3CC(c4nc5ccccc5[nH]4)C3)cc1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058034/BDB058034.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058034/BDB058034.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058034/BDB058034.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058034/BDB058034.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058034/BDB058034.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50501854 IC50 30 nM High DOI: 10.1021/acs.jmedchem.8b01709
PMID: 31042381 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50501854 IC50 29 nM High DOI: 10.1021/acs.jmedchem.8b01709
PMID: 31042381 		1