< Back to small molecule database

BDBM50651261

E3L065316
Internal ID: BDB065316
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB065316/BDB065316.sdf
Basic Properties
Compound ID
E3L065316
Internal ID
BDB065316
Molecular formula
C22H19FN6O2
Molecular weight
418.432000
Exact mass
418.155352
XLogP
2.4615
TPSA
96.7700
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
KTCOFLOJRYYTOS-UHFFFAOYSA-N
SMILES
CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2cnnn21
Aliases
BDBM50651261 (preferred) 4-[[4-fluoro-3-(7-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50651261 (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:BDBM50651261 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651261 Open - 10.7270/Q2445S6B PMID: 37567056
PubChem CID177371732 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2cnnn21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065316/BDB065316.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065316/BDB065316.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065316/BDB065316.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065316/BDB065316.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065316/BDB065316.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50651261 IC50 >1000 nM Moderate DOI: 10.7270/Q2445S6B
PMID: 37567056 		1