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BDBM214242

E3L009167
Internal ID: BDB009167
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009167/BDB009167.sdf
Basic Properties
Compound ID
E3L009167
Internal ID
BDB009167
Molecular formula
C18H20FN3O3S
Molecular weight
377.441000
Exact mass
377.120941
XLogP
1.9185
TPSA
83.1300
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
Ki unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
GIHOJJQJYJHYJI-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(Cc2ccc(F)c(N3CCCS3(=O)=O)c2)c2c1CCCC2
Aliases
BDBM214242 (preferred) 4-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214242 (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:BDBM214242 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214242 Open - 10.7270/Q2BZ64XD
PubChem CID25003645 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc(Cc2ccc(F)c(N3CCCS3(=O)=O)c2)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009167/BDB009167.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009167/BDB009167.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009167/BDB009167.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009167/BDB009167.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009167/BDB009167.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214242 Ki 3 nM Very high DOI: 10.7270/Q2BZ64XD 1