Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for entry = 1045   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM304400 (US10143668, Compound 1d) Show SMILES CCCCCCCCCCCCCC[N+](C)(C)CC(=O)N(C)CC(O)CO Show InChI InChI=1S/C22H47N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-24(3,4)19-22(27)23(2)18-21(26)20-25/h21,25-26H,5-20H2,1-4H3/q+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
GRI BIO, INC. US Patent					Assay Description Buffers and solutions: Phosphate buffered saline (PBS) and 1 M HEPES were provided by the in-house service facility. Tyrode's buffer (TyB) consis...				US Patent US10143668 (2018) BindingDB Entry DOI: 10.7270/Q2K35WQ0
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM304327 (US10143668, Compound 1a) Show SMILES CCCCCCCCCCCCCC[N+](C)(C)CC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO |r| Show InChI InChI=1S/C25H53N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-27(3,4)19-23(31)26(2)18-21(29)24(32)25(33)22(30)20-28/h21-22,24-25,28-30,32-33H,5-20H2,1-4H3/q+1/t21-,22+,24+,25+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
GRI BIO, INC. US Patent					Assay Description Buffers and solutions: Phosphate buffered saline (PBS) and 1 M HEPES were provided by the in-house service facility. Tyrode's buffer (TyB) consis...				US Patent US10143668 (2018) BindingDB Entry DOI: 10.7270/Q2K35WQ0
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50034220 (2-(((Hexadecyloxy)hydroxyphosphinyl)oxy)-N,N,N-tri...) Show SMILES CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C Show InChI InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	4.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
GRI BIO, INC. US Patent					Assay Description Buffers and solutions: Phosphate buffered saline (PBS) and 1 M HEPES were provided by the in-house service facility. Tyrode's buffer (TyB) consis...				US Patent US10143668 (2018) BindingDB Entry DOI: 10.7270/Q2K35WQ0
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM304339 (US10143668, Compound 1b) Show SMILES CCCCCCCCCCCCCCN(C)CC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO |r| Show InChI InChI=1S/C24H50N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25(2)18-22(30)26(3)17-20(28)23(31)24(32)21(29)19-27/h20-21,23-24,27-29,31-32H,4-19H2,1-3H3/t20-,21+,23+,24+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
GRI BIO, INC. US Patent					Assay Description Buffers and solutions: Phosphate buffered saline (PBS) and 1 M HEPES were provided by the in-house service facility. Tyrode's buffer (TyB) consis...				US Patent US10143668 (2018) BindingDB Entry DOI: 10.7270/Q2K35WQ0
					More data for this Ligand-Target Pair
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM304357 (US10143668, Compound 1c) Show SMILES CCCCCCCCCCCCN(C)CC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO |r| Show InChI InChI=1S/C22H46N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-23(2)16-20(28)24(3)15-18(26)21(29)22(30)19(27)17-25/h18-19,21-22,25-27,29-30H,4-17H2,1-3H3/t18-,19+,21+,22+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.23E+4	n/a	n/a	n/a	n/a	n/a	n/a
GRI BIO, INC. US Patent					Assay Description Buffers and solutions: Phosphate buffered saline (PBS) and 1 M HEPES were provided by the in-house service facility. Tyrode's buffer (TyB) consis...				US Patent US10143668 (2018) BindingDB Entry DOI: 10.7270/Q2K35WQ0
					More data for this Ligand-Target Pair