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BDBM50020626

E3L044054
Internal ID: BDB044054
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044054/BDB044054.sdf
Basic Properties
Compound ID
E3L044054
Internal ID
BDB044054
Molecular formula
C16H11NO5
Molecular weight
297.266000
Exact mass
297.063722
XLogP
1.8129
TPSA
109.8500
HBA / HBD
5 / 3
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 531.00000000 nM
1 activity record(s) imported
InChIKey
HBOFUXHOPLHDJN-QPEQYQDCSA-N
SMILES
NC(=O)c1cccc2c1O/C(=C\c1ccc(O)c(O)c1)C2=O
Aliases
BDBM50020626 (preferred) (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-1-benzofuran-7-carboxamide (source_name) BDBM50020626 (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:BDBM50020626 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50020626 Open - 10.1021/jm5002502 PMID: 24922587
PubChem CID90644840 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c1O/C(=C\c1ccc(O)c(O)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044054/BDB044054.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044054/BDB044054.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044054/BDB044054.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044054/BDB044054.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044054/BDB044054.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50020626 IC50 531 nM Moderate DOI: 10.1021/jm5002502
PMID: 24922587 		1