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BDBM50501846

E3L058026
Internal ID: BDB058026
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058026/BDB058026.sdf
Basic Properties
Compound ID
E3L058026
Internal ID
BDB058026
Molecular formula
C25H21N5O6
Molecular weight
487.472000
Exact mass
487.149183
XLogP
1.8259
TPSA
146.7100
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 38.00000000 nM
2 activity record(s) imported
InChIKey
XKBLRQOXNMSXTO-PDGQHHTCSA-N
SMILES
CCOC(=O)c1nnc2n1CCN(C(=O)c1ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc1)C2
Aliases
BDBM50501846 (preferred) ethyl 7-[4-[(Z)-(7-carbamoyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate (source_name) BDBM50501846 (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:BDBM50501846 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50501846 Open - 10.1021/acs.jmedchem.8b01709 PMID: 31042381
PubChem CID155549990 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1nnc2n1CCN(C(=O)c1ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058026/BDB058026.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058026/BDB058026.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058026/BDB058026.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058026/BDB058026.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058026/BDB058026.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50501846 IC50 38 nM High DOI: 10.1021/acs.jmedchem.8b01709
PMID: 31042381 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50501846 IC50 40 nM High DOI: 10.1021/acs.jmedchem.8b01709
PMID: 31042381 		1