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BDBM50427989

E3L055742
Internal ID: BDB055742
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055742/BDB055742.sdf
Basic Properties
Compound ID
E3L055742
Internal ID
BDB055742
Molecular formula
C25H16ClN7O3S
Molecular weight
529.969000
Exact mass
529.072386
XLogP
4.4783
TPSA
140.4500
HBA / HBD
9 / 0
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
HIWVLHPKZNBSBE-OUKQBFOZSA-N
SMILES
CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1
Aliases
BDBM50427989 (preferred) 4-{5-[(E)-2-{4-(2-Chlorophenyl)-5-[5-(Methylsulfonyl)pyridin-2-Yl]-4h-1,2,4-Triazol-3-Yl}ethenyl]-1,3,4-Oxadiazol-2-Yl}benzonitrile (source_name) BDBM50427989 (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:BDBM50427989 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427989 Open - 10.1021/acs.jmedchem.0c00045; 10.1021/acs.jmedchem.8b01888 PMID: 32202790; 30883102
PubChem CID67960134 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055742/BDB055742.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055742/BDB055742.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055742/BDB055742.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055742/BDB055742.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055742/BDB055742.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50427989 IC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.0c00045
PMID: 32202790 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50427989 IC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.8b01888
PMID: 30883102 		1