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BDBM214487

E3L009379
Internal ID: BDB009379
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009379/BDB009379.sdf
Basic Properties
Compound ID
E3L009379
Internal ID
BDB009379
Molecular formula
C21H26FN5O4S
Molecular weight
463.535000
Exact mass
463.168954
XLogP
0.9654
TPSA
115.4700
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 0.70000000 nM
1 activity record(s) imported
InChIKey
YPXKZBLIHODTGQ-UHFFFAOYSA-N
SMILES
CCS(=O)(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1
Aliases
BDBM214487 (preferred) 8-[[3-(4-ethylsulfonylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (source_name) BDBM214487 (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:BDBM214487 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214487 Open - 10.7270/Q2BZ64XD
PubChem CID69321366 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009379/BDB009379.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009379/BDB009379.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009379/BDB009379.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009379/BDB009379.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009379/BDB009379.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214487 Ki 0.7 nM Very high DOI: 10.7270/Q2BZ64XD 1