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BDBM214456

E3L009350
Internal ID: BDB009350
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009350/BDB009350.sdf
Basic Properties
Compound ID
E3L009350
Internal ID
BDB009350
Molecular formula
C24H29FN6O4
Molecular weight
484.532000
Exact mass
484.223432
XLogP
0.4304
TPSA
110.8700
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
Ki unknown 0.80000000 nM
1 activity record(s) imported
InChIKey
ZDASIRYUJYRFNM-UHFFFAOYSA-N
SMILES
O=CN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1N1CCOCC1
Aliases
BDBM214456 (preferred) 4-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]-2-morpholin-4-ylpiperazine-1-carbaldehyde (source_name) BDBM214456 (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:BDBM214456 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214456 Open - 10.7270/Q2BZ64XD
PubChem CID87783280 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=CN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009350/BDB009350.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009350/BDB009350.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009350/BDB009350.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009350/BDB009350.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009350/BDB009350.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214456 Ki 0.8 nM Very high DOI: 10.7270/Q2BZ64XD 1