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BDBM50380595

E3L054522
Internal ID: BDB054522
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB054522/BDB054522.sdf
Basic Properties
Compound ID
E3L054522
Internal ID
BDB054522
Molecular formula
C21H21N5O4S
Molecular weight
439.497000
Exact mass
439.131425
XLogP
3.9438
TPSA
97.3200
HBA / HBD
9 / 0
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 19000.00000000 nM
1 activity record(s) imported
InChIKey
HQPRJYQZDYZZOA-UHFFFAOYSA-N
SMILES
COc1ccc(-n2c(C)nnc2SCc2nc(-c3ccc(OC)c(OC)c3)no2)cc1
Aliases
BDBM50380595 (preferred) 3-(3,4-dimethoxyphenyl)-5-({[4-(4-methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio}methyl)-1,2,4-oxadiazole (source_name) BDBM50380595 (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:BDBM50380595 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50380595 Open - 10.1021/jm2011222 PMID: 22260203
PubChem CID16013186 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-n2c(C)nnc2SCc2nc(-c3ccc(OC)c(OC)c3)no2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054522/BDB054522.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054522/BDB054522.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054522/BDB054522.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054522/BDB054522.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054522/BDB054522.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50380595 IC50 >19000 nM Low DOI: 10.1021/jm2011222
PMID: 22260203 		1