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BDBM214421

E3L009321
Internal ID: BDB009321
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009321/BDB009321.sdf
Basic Properties
Compound ID
E3L009321
Internal ID
BDB009321
Molecular formula
C20H26FN5O2
Molecular weight
387.459000
Exact mass
387.207053
XLogP
1.4915
TPSA
81.3300
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
Ki unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
IJVCVPAVCXQIGU-UHFFFAOYSA-N
SMILES
CN(C)CCN(C)C(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
Aliases
BDBM214421 (preferred) N-[2-(dimethylamino)ethyl]-2-fluoro-N-methyl-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzamide (source_name) BDBM214421 (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:BDBM214421 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214421 Open - 10.7270/Q2BZ64XD
PubChem CID25122609 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCN(C)C(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009321/BDB009321.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009321/BDB009321.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009321/BDB009321.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009321/BDB009321.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009321/BDB009321.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214421 Ki 6 nM Very high DOI: 10.7270/Q2BZ64XD 1