< Back to small molecule database

BDBM50651264

E3L065319
Internal ID: BDB065319
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB065319/BDB065319.sdf
Basic Properties
Compound ID
E3L065319
Internal ID
BDB065319
Molecular formula
C25H25FN6O2
Molecular weight
460.513000
Exact mass
460.202302
XLogP
3.5849
TPSA
96.7700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 4.10000000 nM
1 activity record(s) imported
InChIKey
YAQNRKUMXLRXNS-UHFFFAOYSA-N
SMILES
CC(C)c1nnc2n1C(C)CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
Aliases
BDBM50651264 (preferred) 4-[[4-fluoro-3-(5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50651264 (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:BDBM50651264 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651264 Open - 10.7270/Q2445S6B PMID: 37567056
PubChem CID177371735 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1nnc2n1C(C)CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065319/BDB065319.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065319/BDB065319.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065319/BDB065319.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065319/BDB065319.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065319/BDB065319.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50651264 IC50 4.1 nM Very high DOI: 10.7270/Q2445S6B
PMID: 37567056 		1