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BDBM206079

E3L008367
Internal ID: BDB008367
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008367/BDB008367.sdf
Basic Properties
Compound ID
E3L008367
Internal ID
BDB008367
Molecular formula
C21H20F4N6O2
Molecular weight
464.423000
Exact mass
464.158387
XLogP
2.9439
TPSA
96.7700
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
33 / 4
Activity summary
IC50 < 50.00000000 nM
1 activity record(s) imported
InChIKey
MGYOVIGUEMNGFJ-UHFFFAOYSA-N
SMILES
Cc1c(Cc2ccc(F)c(C(=O)N3Cc4nnc(C(F)(F)F)n4C(C)C3)c2)n[nH]c(=O)c1C
Aliases
BDBM206079 (preferred) 3-[[4-fluoro-3-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one (source_name) BDBM206079 (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:BDBM206079 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206079 Open - 10.7270/Q2610Z5N
PubChem CID73051680 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(Cc2ccc(F)c(C(=O)N3Cc4nnc(C(F)(F)F)n4C(C)C3)c2)n[nH]c(=O)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008367/BDB008367.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008367/BDB008367.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008367/BDB008367.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008367/BDB008367.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008367/BDB008367.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM206079 IC50 <50 nM High DOI: 10.7270/Q2610Z5N 1