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BDBM50020649

E3L044066
Internal ID: BDB044066
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044066/BDB044066.sdf
Basic Properties
Compound ID
E3L044066
Internal ID
BDB044066
Molecular formula
C23H24N2O6
Molecular weight
424.453000
Exact mass
424.163436
XLogP
1.4736
TPSA
111.3200
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 176.00000000 nM
1 activity record(s) imported
InChIKey
LORVZILRIYUQII-NDENLUEZSA-N
SMILES
NC(=O)c1cccc2c1O/C(=C\c1ccc(OCC(O)CN3CCOCC3)cc1)C2=O
Aliases
BDBM50020649 (preferred) (2Z)-2-[[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (source_name) BDBM50020649 (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:BDBM50020649 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50020649 Open - 10.1021/jm5002502 PMID: 24922587
PubChem CID90644852 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c1O/C(=C\c1ccc(OCC(O)CN3CCOCC3)cc1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044066/BDB044066.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044066/BDB044066.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044066/BDB044066.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044066/BDB044066.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044066/BDB044066.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50020649 IC50 176 nM Moderate DOI: 10.1021/jm5002502
PMID: 24922587 		1