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BDBM72615

E3L003431
Internal ID: BDB003431
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB003431/BDB003431.sdf
Basic Properties
Compound ID
E3L003431
Internal ID
BDB003431
Molecular formula
C14H13FN4O2S
Molecular weight
320.349000
Exact mass
320.074325
XLogP
1.3917
TPSA
72.6800
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 65000.00000000 nM
1 activity record(s) imported
InChIKey
WQVRNIPQWSPEPR-UHFFFAOYSA-N
SMILES
Cn1c(=O)c2[nH]c(SCc3ccc(F)cc3)nc2n(C)c1=O
Aliases
BDBM72615 (preferred) 8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethyl-7H-purine-2,6-dione (source_name) BDBM72615 (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:BDBM72615 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM72615 Open - 10.7270/Q2R78M1S
PubChem CID155185458 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c2[nH]c(SCc3ccc(F)cc3)nc2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003431/BDB003431.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003431/BDB003431.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003431/BDB003431.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003431/BDB003431.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003431/BDB003431.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM72615 IC50 65000 nM Low DOI: 10.7270/Q2R78M1S 1