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BDBM209853

E3L008494
Internal ID: BDB008494
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008494/BDB008494.sdf
Basic Properties
Compound ID
E3L008494
Internal ID
BDB008494
Molecular formula
C22H16F4N6O2
Molecular weight
472.402000
Exact mass
472.127087
XLogP
2.9193
TPSA
96.7700
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 15.00000000 nM
2 activity record(s) imported
InChIKey
YKRHDVRJUDSJQC-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2C(F)(F)F)C1
Aliases
BDBM209853 (preferred) 4-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM209853 (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:BDBM209853 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM209853 Open - 10.7270/Q2Z60MWG; 10.7270/Q2Q24279
PubChem CID56833254 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)ccc1F)N1CCn2c(nnc2C(F)(F)F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008494/BDB008494.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008494/BDB008494.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008494/BDB008494.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008494/BDB008494.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008494/BDB008494.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM209853 IC50 15 nM High DOI: 10.7270/Q2Q24279 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM209853 IC50 15 nM High DOI: 10.7270/Q2Z60MWG 1