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BDBM214504

E3L009396
Internal ID: BDB009396
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009396/BDB009396.sdf
Basic Properties
Compound ID
E3L009396
Internal ID
BDB009396
Molecular formula
C30H34FN5O4
Molecular weight
547.631000
Exact mass
547.259483
XLogP
4.2921
TPSA
107.6300
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
40 / 5
Activity summary
Ki unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
HUHZXVNCQRROBO-VWLOTQADSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)[C@H](c2ccccc2)C1
Aliases
BDBM214504 (preferred) tert-butyl (3R)-4-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]-3-phenylpiperazine-1-carboxylate (source_name) BDBM214504 (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:BDBM214504 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214504 Open - 10.7270/Q2BZ64XD
PubChem CID90907729 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)[C@H](c2ccccc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009396/BDB009396.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009396/BDB009396.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009396/BDB009396.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009396/BDB009396.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009396/BDB009396.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214504 Ki 25 nM High DOI: 10.7270/Q2BZ64XD 1