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BDBM214622

E3L009514
Internal ID: BDB009514
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009514/BDB009514.sdf
Basic Properties
Compound ID
E3L009514
Internal ID
BDB009514
Molecular formula
C24H25FN6O3S
Molecular weight
496.568000
Exact mass
496.169288
XLogP
2.3490
TPSA
120.0800
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
Ki unknown 1.50000000 nM
1 activity record(s) imported
InChIKey
FQLLEDDDPWHMBX-UHFFFAOYSA-N
SMILES
O=C(NC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1)c1cscn1
Aliases
BDBM214622 (preferred) N-[1-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (source_name) BDBM214622 (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:BDBM214622 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214622 Open - 10.7270/Q2BZ64XD
PubChem CID25117640 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1)c1cscn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009514/BDB009514.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009514/BDB009514.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009514/BDB009514.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009514/BDB009514.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009514/BDB009514.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214622 Ki 1.5 nM Very high DOI: 10.7270/Q2BZ64XD 1