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BDBM50513903

E3L058617
Internal ID: BDB058617
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058617/BDB058617.sdf
Basic Properties
Compound ID
E3L058617
Internal ID
BDB058617
Molecular formula
C24H21FN6O2
Molecular weight
444.470000
Exact mass
444.171002
XLogP
2.7779
TPSA
96.7700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 8.40000000 nM
1 activity record(s) imported
InChIKey
UUNBHBUJDBZYPS-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2C2CC2)C1
Aliases
BDBM50513903 (preferred) 4-[[3-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50513903 (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:BDBM50513903 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50513903 Open - 10.1016/j.bmc.2019.07.050 PMID: 31401008
PubChem CID141420190 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(nnc2C2CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058617/BDB058617.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058617/BDB058617.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058617/BDB058617.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058617/BDB058617.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058617/BDB058617.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50513903 IC50 8.4 nM Very high DOI: 10.1016/j.bmc.2019.07.050
PMID: 31401008 		1