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BDBM50020621

E3L044049
Internal ID: BDB044049
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044049/BDB044049.sdf
Basic Properties
Compound ID
E3L044049
Internal ID
BDB044049
Molecular formula
C17H13NO5
Molecular weight
311.293000
Exact mass
311.079373
XLogP
2.1159
TPSA
98.8500
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 3620.00000000 nM
1 activity record(s) imported
InChIKey
WTCUWVVCLKKRIJ-ZSOIEALJSA-N
SMILES
COc1cc(/C=C2\Oc3c(C(N)=O)cccc3C2=O)ccc1O
Aliases
BDBM50020621 (preferred) (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-7-carboxamide (source_name) BDBM50020621 (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:BDBM50020621 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50020621 Open - 10.1021/jm5002502 PMID: 24922587
PubChem CID90644835 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(/C=C2\Oc3c(C(N)=O)cccc3C2=O)ccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044049/BDB044049.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044049/BDB044049.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044049/BDB044049.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044049/BDB044049.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044049/BDB044049.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50020621 IC50 3620 nM Low DOI: 10.1021/jm5002502
PMID: 24922587 		1