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BDBM214401

E3L009309
Internal ID: BDB009309
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009309/BDB009309.sdf
Basic Properties
Compound ID
E3L009309
Internal ID
BDB009309
Molecular formula
C23H30FN5O3
Molecular weight
443.523000
Exact mass
443.233268
XLogP
1.6522
TPSA
90.5600
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
QLOXLNNZECRDGL-UHFFFAOYSA-N
SMILES
CCOCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1
Aliases
BDBM214401 (preferred) 8-[[3-[4-(2-ethoxyethyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (source_name) BDBM214401 (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:BDBM214401 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214401 Open - 10.7270/Q2BZ64XD
PubChem CID25003642 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009309/BDB009309.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009309/BDB009309.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009309/BDB009309.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009309/BDB009309.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009309/BDB009309.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214401 Ki 14 nM High DOI: 10.7270/Q2BZ64XD 1