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BDBM50602026

E3L062460
Internal ID: BDB062460
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062460/BDB062460.sdf
Basic Properties
Compound ID
E3L062460
Internal ID
BDB062460
Molecular formula
C21H23F2N5O2
Molecular weight
415.444000
Exact mass
415.181981
XLogP
2.8041
TPSA
74.3500
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
QAYXPOVVNWSHEE-UHFFFAOYSA-N
SMILES
CCc1cc2ncc(CN3CCN(c4ccc(OC(F)F)nc4)CC3)cc2[nH]c1=O
Aliases
BDBM50602026 (preferred) 7-[[4-[6-(difluoromethoxy)-3-pyridinyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one (source_name) BDBM50602026 (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:BDBM50602026 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602026 Open - 10.7270/Q2V41095 PMID: 36343904
PubChem CID168284895 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3CCN(c4ccc(OC(F)F)nc4)CC3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062460/BDB062460.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062460/BDB062460.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062460/BDB062460.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062460/BDB062460.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062460/BDB062460.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50602026 IC50 4.5 nM Very high DOI: 10.7270/Q2V41095
PMID: 36343904 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50602026 IC50 1 nM Very high DOI: 10.7270/Q2V41095
PMID: 36343904 		1