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BDBM50020632

E3L044060
Internal ID: BDB044060
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044060/BDB044060.sdf
Basic Properties
Compound ID
E3L044060
Internal ID
BDB044060
Molecular formula
C23H24N2O4
Molecular weight
392.455000
Exact mass
392.173607
XLogP
3.2664
TPSA
81.8600
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 544.00000000 nM
1 activity record(s) imported
InChIKey
NFUGHAFAKXQGEV-HKWRFOASSA-N
SMILES
NC(=O)c1cccc2c1O/C(=C\c1ccc(OCCN3CCCCC3)cc1)C2=O
Aliases
BDBM50020632 (preferred) (2Z)-3-oxo-2-[[4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-1-benzofuran-7-carboxamide (source_name) BDBM50020632 (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:BDBM50020632 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50020632 Open - 10.1021/jm5002502 PMID: 24922587
PubChem CID90644846 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c1O/C(=C\c1ccc(OCCN3CCCCC3)cc1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044060/BDB044060.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044060/BDB044060.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044060/BDB044060.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044060/BDB044060.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044060/BDB044060.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50020632 IC50 544 nM Moderate DOI: 10.1021/jm5002502
PMID: 24922587 		1