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BDBM50380592

E3L054521
Internal ID: BDB054521
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB054521/BDB054521.sdf
Basic Properties
Compound ID
E3L054521
Internal ID
BDB054521
Molecular formula
C24H20N6O2S
Molecular weight
456.531000
Exact mass
456.136845
XLogP
4.9886
TPSA
91.7500
HBA / HBD
8 / 0
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 19000.00000000 nM
1 activity record(s) imported
InChIKey
KRIKILRRJCIWNB-UHFFFAOYSA-N
SMILES
COc1ccc(-n2c(SCc3nc(-c4ccc(C)cc4)no3)nnc2-c2ccncc2)cc1
Aliases
BDBM50380592 (preferred) 4-[4-(4-methoxyphenyl)-5-({[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]pyridine (source_name) BDBM50380592 (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:BDBM50380592 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50380592 Open - 10.1021/jm2011222 PMID: 22260203
PubChem CID16013152 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-n2c(SCc3nc(-c4ccc(C)cc4)no3)nnc2-c2ccncc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054521/BDB054521.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054521/BDB054521.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054521/BDB054521.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054521/BDB054521.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054521/BDB054521.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50380592 IC50 >19000 nM Low DOI: 10.1021/jm2011222
PMID: 22260203 		1