< Back to small molecule database

BDBM214616

E3L009508
Internal ID: BDB009508
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009508/BDB009508.sdf
Basic Properties
Compound ID
E3L009508
Internal ID
BDB009508
Molecular formula
C25H27FN6O2
Molecular weight
462.529000
Exact mass
462.217952
XLogP
2.6517
TPSA
103.0100
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
Ki unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
PCIBPFVDILWHLW-UHFFFAOYSA-N
SMILES
O=C(NC1CCN(c2ccccn2)CC1)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
Aliases
BDBM214616 (preferred) 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]-N-(1-pyridin-2-ylpiperidin-4-yl)benzamide (source_name) BDBM214616 (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:BDBM214616 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214616 Open - 10.7270/Q2BZ64XD
PubChem CID25118008 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CCN(c2ccccn2)CC1)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009508/BDB009508.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009508/BDB009508.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009508/BDB009508.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009508/BDB009508.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009508/BDB009508.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214616 Ki 8 nM Very high DOI: 10.7270/Q2BZ64XD 1