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BDBM206062

E3L008350
Internal ID: BDB008350
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008350/BDB008350.sdf
Basic Properties
Compound ID
E3L008350
Internal ID
BDB008350
Molecular formula
C23H18F4N6O2
Molecular weight
486.429000
Exact mass
486.142737
XLogP
3.4803
TPSA
96.7700
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
35 / 5
Activity summary
IC50 < 20.00000000 nM
2 activity record(s) imported
InChIKey
GXHDLDFYYIZXGM-UHFFFAOYSA-N
SMILES
CC1c2nnc(C(F)(F)F)n2CCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Aliases
BDBM206062 (preferred) 4-[[4-fluoro-3-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM206062 (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:BDBM206062 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206062 Open - 10.7270/Q2610Z5N
PubChem CID73052171 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1c2nnc(C(F)(F)F)n2CCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008350/BDB008350.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008350/BDB008350.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008350/BDB008350.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008350/BDB008350.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008350/BDB008350.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM206062 IC50 36 nM High DOI: 10.7270/Q2610Z5N 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM206062 IC50 <20 nM High DOI: 10.7270/Q2610Z5N 1