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BDBM50501867

E3L058047
Internal ID: BDB058047
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058047/BDB058047.sdf
Basic Properties
Compound ID
E3L058047
Internal ID
BDB058047
Molecular formula
C26H23N5O5
Molecular weight
485.500000
Exact mass
485.169919
XLogP
2.1627
TPSA
127.9500
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 > 50.00000000 nM
1 activity record(s) imported
InChIKey
YSIDYJROJOQGET-HKWRFOASSA-N
SMILES
COc1ccnc(N2CCN(C(=O)c3cccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)c3)CC2)n1
Aliases
BDBM50501867 (preferred) (2Z)-2-[[3-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (source_name) BDBM50501867 (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:BDBM50501867 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50501867 Open - 10.1021/acs.jmedchem.8b01709 PMID: 31042381
PubChem CID155517403 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccnc(N2CCN(C(=O)c3cccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)c3)CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058047/BDB058047.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058047/BDB058047.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058047/BDB058047.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058047/BDB058047.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058047/BDB058047.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50501867 IC50 >50 nM Uncertain DOI: 10.1021/acs.jmedchem.8b01709
PMID: 31042381 		1