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BDBM214547

E3L009439
Internal ID: BDB009439
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009439/BDB009439.sdf
Basic Properties
Compound ID
E3L009439
Internal ID
BDB009439
Molecular formula
C21H24FN5O3
Molecular weight
413.453000
Exact mass
413.186318
XLogP
1.2085
TPSA
107.1900
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
WFQMGWHERGRTOC-UHFFFAOYSA-N
SMILES
CC1(C)C(=O)NCCN1C(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
Aliases
BDBM214547 (preferred) 8-[[3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (source_name) BDBM214547 (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:BDBM214547 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214547 Open - 10.7270/Q2BZ64XD
PubChem CID69323238 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)C(=O)NCCN1C(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009439/BDB009439.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009439/BDB009439.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009439/BDB009439.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009439/BDB009439.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009439/BDB009439.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214547 Ki 20 nM High DOI: 10.7270/Q2BZ64XD 1