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BDBM214604

E3L009496
Internal ID: BDB009496
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009496/BDB009496.sdf
Basic Properties
Compound ID
E3L009496
Internal ID
BDB009496
Molecular formula
C24H29FN6O3S
Molecular weight
500.600000
Exact mass
500.200588
XLogP
1.2412
TPSA
119.2200
HBA / HBD
7 / 4
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
Ki unknown 48.00000000 nM
1 activity record(s) imported
InChIKey
WVKCDEIBFRCVIZ-FQEVSTJZSA-N
SMILES
O=C(NC1CCN(C(=O)[C@@H]2CSCN2)CC1)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
Aliases
BDBM214604 (preferred) 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]-N-[1-[(4R)-1,3-thiazolidine-4-carbonyl]piperidin-4-yl]benzamide (source_name) BDBM214604 (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:BDBM214604 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214604 Open - 10.7270/Q2BZ64XD
PubChem CID25118707 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CCN(C(=O)[C@@H]2CSCN2)CC1)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009496/BDB009496.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009496/BDB009496.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009496/BDB009496.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009496/BDB009496.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009496/BDB009496.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214604 Ki 48 nM High DOI: 10.7270/Q2BZ64XD 1