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BDBM50651262

E3L065317
Internal ID: BDB065317
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB065317/BDB065317.sdf
Basic Properties
Compound ID
E3L065317
Internal ID
BDB065317
Molecular formula
C23H21FN6O2
Molecular weight
432.459000
Exact mass
432.171002
XLogP
2.6356
TPSA
96.7700
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
JKLPLPHGROORAP-UHFFFAOYSA-N
SMILES
CC1(C)CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2cnnn21
Aliases
BDBM50651262 (preferred) 4-[[3-(7,7-dimethyl-4,6-dihydrotriazolo[1,5-a]pyrazine-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50651262 (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:BDBM50651262 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651262 Open - 10.7270/Q2445S6B PMID: 37567056
PubChem CID177371733 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CN(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/BDB065317/BDB065317.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065317/BDB065317.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065317/BDB065317.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065317/BDB065317.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065317/BDB065317.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50651262 IC50 >1000 nM Moderate DOI: 10.7270/Q2445S6B
PMID: 37567056 		1