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BDBM595714

E3L029632
Internal ID: BDB029632
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB029632/BDB029632.sdf
Basic Properties
Compound ID
E3L029632
Internal ID
BDB029632
Molecular formula
C21H23N5O3
Molecular weight
393.447000
Exact mass
393.180090
XLogP
1.5033
TPSA
100.2100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 4.80000000 nM
2 activity record(s) imported
InChIKey
LHJQDBUFOGCZAU-UHFFFAOYSA-N
SMILES
CCc1cc2ncc(CN3CC(Oc4ccc(C(=O)NC)nc4)C3)cc2[nH]c1=O
Aliases
BDBM595714 (preferred) 5-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]azetidin-3-yl]oxy-N-methylpyridine-2-carboxamide (source_name) BDBM595714 (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:BDBM595714 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595714 Open - 10.7270/Q2T72P7N; 10.7270/Q2W95F3D
PubChem CID166021863 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3CC(Oc4ccc(C(=O)NC)nc4)C3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029632/BDB029632.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029632/BDB029632.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029632/BDB029632.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029632/BDB029632.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029632/BDB029632.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM595714 IC50 13 nM High DOI: 10.7270/Q2W95F3D 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM595714 IC50 4.8 nM Very high DOI: 10.7270/Q2T72P7N 1