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BDBM438094

E3L018620
Internal ID: BDB018620
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB018620/BDB018620.sdf
Basic Properties
Compound ID
E3L018620
Internal ID
BDB018620
Molecular formula
C23H19FN6O4
Molecular weight
462.441000
Exact mass
462.145181
XLogP
2.1597
TPSA
134.0700
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 < 5.00000000 nM
1 activity record(s) imported
InChIKey
CVOIFYOKVHACMT-UHFFFAOYSA-N
SMILES
CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C(=O)O)n21
Aliases
BDBM438094 (preferred) 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylic acid (source_name) BDBM438094 (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:BDBM438094 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM438094 Open - 10.7270/Q2TM7F43
PubChem CID140912405 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)Cc2nnc(C(=O)O)n21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018620/BDB018620.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018620/BDB018620.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018620/BDB018620.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018620/BDB018620.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018620/BDB018620.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM438094 IC50 <5 nM Very high DOI: 10.7270/Q2TM7F43 1