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BDBM50020648

E3L044065
Internal ID: BDB044065
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044065/BDB044065.sdf
Basic Properties
Compound ID
E3L044065
Internal ID
BDB044065
Molecular formula
C19H15NO5
Molecular weight
337.331000
Exact mass
337.095023
XLogP
2.1793
TPSA
91.1500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 1210.00000000 nM
1 activity record(s) imported
InChIKey
SHMSNUPWFZACTQ-PXNMLYILSA-N
SMILES
NC(=O)c1cccc2c1O/C(=C\c1ccc(OCC3CO3)cc1)C2=O
Aliases
BDBM50020648 (preferred) (2Z)-2-[[4-(oxiran-2-ylmethoxy)phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (source_name) BDBM50020648 (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:BDBM50020648 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50020648 Open - 10.1021/jm5002502 PMID: 24922587
PubChem CID90644851 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c1O/C(=C\c1ccc(OCC3CO3)cc1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044065/BDB044065.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044065/BDB044065.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044065/BDB044065.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044065/BDB044065.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044065/BDB044065.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50020648 IC50 1210 nM Low DOI: 10.1021/jm5002502
PMID: 24922587 		1