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BDBM50380590

E3L054520
Internal ID: BDB054520
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB054520/BDB054520.sdf
Basic Properties
Compound ID
E3L054520
Internal ID
BDB054520
Molecular formula
C20H19N5O3S
Molecular weight
409.471000
Exact mass
409.120860
XLogP
3.9352
TPSA
88.0900
HBA / HBD
8 / 0
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 19000.00000000 nM
1 activity record(s) imported
InChIKey
LQZSHPITKSPDLC-UHFFFAOYSA-N
SMILES
COc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(OC)cc3)n2)cc1
Aliases
BDBM50380590 (preferred) 3-(4-Methoxyphenyl)-5-({[4-(4-Methoxyphenyl)-5-Methyl-4h-1,2,4-Triazol-3-Yl]sulfanyl}methyl)-1,2,4-Oxadiazole (source_name) BDBM50380590 (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:BDBM50380590 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50380590 Open - 10.1021/jm2011222 PMID: 22260203
PubChem CID16013184 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(OC)cc3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054520/BDB054520.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054520/BDB054520.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054520/BDB054520.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054520/BDB054520.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054520/BDB054520.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50380590 IC50 >19000 nM Low DOI: 10.1021/jm2011222
PMID: 22260203 		1