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BDBM50020620

E3L044048
Internal ID: BDB044048
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044048/BDB044048.sdf
Basic Properties
Compound ID
E3L044048
Internal ID
BDB044048
Molecular formula
C16H10ClNO3
Molecular weight
299.713000
Exact mass
299.034921
XLogP
3.0551
TPSA
69.3900
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 6090.00000000 nM
1 activity record(s) imported
InChIKey
FGZBIWIBURSQSP-JYRVWZFOSA-N
SMILES
NC(=O)c1cccc2c1O/C(=C\c1ccc(Cl)cc1)C2=O
Aliases
BDBM50020620 (preferred) (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-7-carboxamide (source_name) BDBM50020620 (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:BDBM50020620 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50020620 Open - 10.1021/jm5002502 PMID: 24922587
PubChem CID90644834 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c1O/C(=C\c1ccc(Cl)cc1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044048/BDB044048.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044048/BDB044048.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044048/BDB044048.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044048/BDB044048.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044048/BDB044048.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50020620 IC50 6090 nM Low DOI: 10.1021/jm5002502
PMID: 24922587 		1