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BDBM214007

E3L008940
Internal ID: BDB008940
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008940/BDB008940.sdf
Basic Properties
Compound ID
E3L008940
Internal ID
BDB008940
Molecular formula
C14H16N4OS
Molecular weight
288.376000
Exact mass
288.104482
XLogP
1.7514
TPSA
71.5300
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
Ki unknown 351.00000000 nM
1 activity record(s) imported
InChIKey
LRSRNBPZSPHXKZ-UHFFFAOYSA-N
SMILES
CSc1nccc(Cc2n[nH]c(=O)c3c2CCCC3)n1
Aliases
BDBM214007 (preferred) 4-[(2-methylsulfanylpyrimidin-4-yl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214007 (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:BDBM214007 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214007 Open - 10.7270/Q2BZ64XD
PubChem CID69048187 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1nccc(Cc2n[nH]c(=O)c3c2CCCC3)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008940/BDB008940.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008940/BDB008940.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008940/BDB008940.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008940/BDB008940.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008940/BDB008940.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214007 Ki 351 nM Moderate DOI: 10.7270/Q2BZ64XD 1