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BDBM214575

E3L009467
Internal ID: BDB009467
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009467/BDB009467.sdf
Basic Properties
Compound ID
E3L009467
Internal ID
BDB009467
Molecular formula
C25H32FN5O4
Molecular weight
485.560000
Exact mass
485.243833
XLogP
2.9872
TPSA
116.4200
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
35 / 4
Activity summary
Ki unknown 74.00000000 nM
1 activity record(s) imported
InChIKey
OCVHZCUBEKIHAJ-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1
Aliases
BDBM214575 (preferred) tert-butyl 4-[[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]amino]piperidine-1-carboxylate (source_name) BDBM214575 (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:BDBM214575 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214575 Open - 10.7270/Q2BZ64XD
PubChem CID25119783 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009467/BDB009467.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009467/BDB009467.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009467/BDB009467.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009467/BDB009467.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009467/BDB009467.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214575 Ki 74 nM High DOI: 10.7270/Q2BZ64XD 1