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BDBM214519

E3L009411
Internal ID: BDB009411
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009411/BDB009411.sdf
Basic Properties
Compound ID
E3L009411
Internal ID
BDB009411
Molecular formula
C22H23FN8O2
Molecular weight
450.478000
Exact mass
450.192800
XLogP
1.0053
TPSA
120.0000
HBA / HBD
8 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
Ki unknown 0.90000000 nM
1 activity record(s) imported
InChIKey
WRNLDONUDVOSBO-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2ncncn2)CC1
Aliases
BDBM214519 (preferred) 8-[[4-fluoro-3-[4-(1,3,5-triazin-2-yl)piperazine-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (source_name) BDBM214519 (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:BDBM214519 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214519 Open - 10.7270/Q2BZ64XD
PubChem CID69317717 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2ncncn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009411/BDB009411.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009411/BDB009411.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009411/BDB009411.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009411/BDB009411.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009411/BDB009411.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214519 Ki 0.9 nM Very high DOI: 10.7270/Q2BZ64XD 1