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BDBM50276740

E3L050753
Internal ID: BDB050753
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050753/BDB050753.sdf
Basic Properties
Compound ID
E3L050753
Internal ID
BDB050753
Molecular formula
C25H19F5N6O2
Molecular weight
530.457000
Exact mass
530.148965
XLogP
3.5633
TPSA
95.0800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 71.00000000 nM
1 activity record(s) imported
InChIKey
CZSDSXBHSPVLMP-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
Aliases
BDBM50276740 (preferred) 4-[[3,4-difluoro-5-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50276740 (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:BDBM50276740 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50276740 Open - 10.1016/j.ejmech.2017.06.053 PMID: 28692916
PubChem CID145955367 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F)N1CCN(c2ncc(C(F)(F)F)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050753/BDB050753.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050753/BDB050753.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050753/BDB050753.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050753/BDB050753.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050753/BDB050753.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50276740 IC50 71 nM High DOI: 10.1016/j.ejmech.2017.06.053
PMID: 28692916 		1