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BDBM631006

E3L031538
Internal ID: BDB031538
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031538/BDB031538.sdf
Basic Properties
Compound ID
E3L031538
Internal ID
BDB031538
Molecular formula
C21H22FN3O2
Molecular weight
367.424000
Exact mass
367.169605
XLogP
3.2763
TPSA
58.2200
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 4.10000000 nM
1 activity record(s) imported
InChIKey
UYLGYDFPJNGIMZ-XCLFUZPHSA-N
SMILES
CCc1cc2ncc(CN3C[C@H](Oc4ccc(F)cc4)[C@H]3C)cc2[nH]c1=O
Aliases
BDBM631006 (preferred) 3-ethyl-7-[[(2R,3S)-3-(4-fluorophenoxy)-2-methylazetidin-1-yl]methyl]-1H-1,5-naphthyridin-2-one (source_name) BDBM631006 (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:BDBM631006 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM631006 Open - 10.7270/Q241726C
PubChem CID168757341 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3C[C@H](Oc4ccc(F)cc4)[C@H]3C)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031538/BDB031538.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031538/BDB031538.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031538/BDB031538.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031538/BDB031538.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031538/BDB031538.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM631006 IC50 4.1 nM Very high DOI: 10.7270/Q241726C 1