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BDBM206077

E3L008365
Internal ID: BDB008365
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008365/BDB008365.sdf
Basic Properties
Compound ID
E3L008365
Internal ID
BDB008365
Molecular formula
C24H22F2N6O2
Molecular weight
464.476000
Exact mass
464.177230
XLogP
3.4920
TPSA
96.7700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 < 50.00000000 nM
1 activity record(s) imported
InChIKey
MWHSAJKZFXFZTL-UHFFFAOYSA-N
SMILES
CC1c2nnc(CF)n2C(C)CN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Aliases
BDBM206077 (preferred) 4-[[4-fluoro-3-[3-(fluoromethyl)-5,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM206077 (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:BDBM206077 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206077 Open - 10.7270/Q2610Z5N
PubChem CID73051682 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1c2nnc(CF)n2C(C)CN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008365/BDB008365.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008365/BDB008365.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008365/BDB008365.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008365/BDB008365.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008365/BDB008365.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM206077 IC50 <50 nM High DOI: 10.7270/Q2610Z5N 1