< Back to small molecule database

BDBM214596

E3L009488
Internal ID: BDB009488
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009488/BDB009488.sdf
Basic Properties
Compound ID
E3L009488
Internal ID
BDB009488
Molecular formula
C27H29FN6O3
Molecular weight
504.566000
Exact mass
504.228517
XLogP
2.6297
TPSA
111.2900
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
Ki unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
SGACEOUXHNFVRR-UHFFFAOYSA-N
SMILES
CN(C(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)C1CCN(C(=O)c2ccccn2)CC1
Aliases
BDBM214596 (preferred) 2-fluoro-N-methyl-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]-N-[1-(pyridine-2-carbonyl)piperidin-4-yl]benzamide (source_name) BDBM214596 (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:BDBM214596 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214596 Open - 10.7270/Q2BZ64XD
PubChem CID69323900 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)C1CCN(C(=O)c2ccccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009488/BDB009488.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009488/BDB009488.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009488/BDB009488.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009488/BDB009488.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009488/BDB009488.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214596 Ki 3 nM Very high DOI: 10.7270/Q2BZ64XD 1