Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for entry = 50001365   

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
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50041978 (CHEMBL3134157) Show SMILES Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1 |r| Show InChI InChI=1S/C27H31NO4S/c1-21-14-24(20-33(30,31)27-7-3-2-4-8-27)16-26(15-21)32-19-23-11-9-22(10-12-23)17-28-13-5-6-25(28)18-29/h2-4,7-12,14-16,25,29H,5-6,13,17-20H2,1H3/t25-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	3.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Nacional de San Luis Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged SphK1 using [3H]-sphingosine as substrate after 30 mins by scintillation counting method				Eur J Med Chem 139: 461-481 (2017) Article DOI: 10.1016/j.ejmech.2017.08.017 BindingDB Entry DOI: 10.7270/Q2930WP5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50443389 (CHEMBL2376441) Show SMILES CCCCCc1ccc(\C=C\[C@H](O)[C@@H](CO)NC)cc1 |r| Show InChI InChI=1S/C17H27NO2/c1-3-4-5-6-14-7-9-15(10-8-14)11-12-17(20)16(13-19)18-2/h7-12,16-20H,3-6,13H2,1-2H3/b12-11+/t16-,17+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Nacional de San Luis Curated by ChEMBL					Assay Description Inhibition of V5-His-tagged human SphK1 using sphingosine as substrate in presence of [gamma-32P]ATP				Eur J Med Chem 139: 461-481 (2017) Article DOI: 10.1016/j.ejmech.2017.08.017 BindingDB Entry DOI: 10.7270/Q2930WP5
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50312869 (4-(4-(4-chlorophenyl)thiazol-2-ylamino)phenol | CH...) Show SMILES Oc1ccc(Nc2nc(cs2)-c2ccc(Cl)cc2)cc1 Show InChI InChI=1S/C15H11ClN2OS/c16-11-3-1-10(2-4-11)14-9-20-15(18-14)17-12-5-7-13(19)8-6-12/h1-9,19H,(H,17,18)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Nacional de San Luis Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged SphK1 using [3H]-sphingosine as substrate after 30 mins by scintillation counting method				Eur J Med Chem 139: 461-481 (2017) Article DOI: 10.1016/j.ejmech.2017.08.017 BindingDB Entry DOI: 10.7270/Q2930WP5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50443387 (CHEMBL3086811) Show SMILES CCCCCCCCc1ccc(CCN2CCC(O)CC2)cc1 Show InChI InChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-19-9-11-20(12-10-19)13-16-22-17-14-21(23)15-18-22/h9-12,21,23H,2-8,13-18H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Nacional de San Luis Curated by ChEMBL					Assay Description Inhibition of SphK1 (unknown origin) expressed in HEK293 cells using sphingosine as substrate after 30 mins in presence of [gamma-32P]ATP by Cerenkov...				Eur J Med Chem 139: 461-481 (2017) Article DOI: 10.1016/j.ejmech.2017.08.017 BindingDB Entry DOI: 10.7270/Q2930WP5
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50277232 (CHEMBL4170798) Show SMILES CC1Cc2c(N\N=C\c3ccc(Cl)cc3)ncnc2N(C)c2ccccc12 Show InChI InChI=1S/C21H20ClN5/c1-14-11-18-20(26-25-12-15-7-9-16(22)10-8-15)23-13-24-21(18)27(2)19-6-4-3-5-17(14)19/h3-10,12-14H,11H2,1-2H3,(H,23,24,26)/b25-12+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Nacional de San Luis Curated by ChEMBL					Assay Description Inhibition of human N-terminal MGHHHHHHHHHHSSG-tagged SphK1 (2 to 384 residues) expressed in Escherichia coli Rosetta-2 by fluorescence assay				Eur J Med Chem 139: 461-481 (2017) Article DOI: 10.1016/j.ejmech.2017.08.017 BindingDB Entry DOI: 10.7270/Q2930WP5
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50277231 (CHEMBL4162455) Show SMILES CCCCOC(=O)Nc1ccc(cc1)C(O)CN1CCN(CC1)c1ccncc1 Show InChI InChI=1S/C22H30N4O3/c1-2-3-16-29-22(28)24-19-6-4-18(5-7-19)21(27)17-25-12-14-26(15-13-25)20-8-10-23-11-9-20/h4-11,21,27H,2-3,12-17H2,1H3,(H,24,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Nacional de San Luis Curated by ChEMBL					Assay Description Inhibition of human N-terminal MGHHHHHHHHHHSSG-tagged SphK1 (2 to 384 residues) expressed in Escherichia coli Rosetta-2 by fluorescence assay				Eur J Med Chem 139: 461-481 (2017) Article DOI: 10.1016/j.ejmech.2017.08.017 BindingDB Entry DOI: 10.7270/Q2930WP5
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50277230 (CHEMBL4173139) Show SMILES CCCCOC(=O)Nc1cccc(c1)C(O)CN1CCN(CC1)c1ccncc1 Show InChI InChI=1S/C22H30N4O3/c1-2-3-15-29-22(28)24-19-6-4-5-18(16-19)21(27)17-25-11-13-26(14-12-25)20-7-9-23-10-8-20/h4-10,16,21,27H,2-3,11-15,17H2,1H3,(H,24,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Nacional de San Luis Curated by ChEMBL					Assay Description Inhibition of human N-terminal MGHHHHHHHHHHSSG-tagged SphK1 (2 to 384 residues) expressed in Escherichia coli Rosetta-2 by fluorescence assay				Eur J Med Chem 139: 461-481 (2017) Article DOI: 10.1016/j.ejmech.2017.08.017 BindingDB Entry DOI: 10.7270/Q2930WP5
					More data for this Ligand-Target Pair