Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50044438   

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))	BDBM50017018 (CHEMBL3183090) Show SMILES Cc1cc(C[S+]([O-])(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@H]3CO)cc2)c1 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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
500 University Drive Curated by ChEMBL					Assay Description Competitive inhibition of C-terminal His6-tagged human recombinant SphK1 expressed in baculovirus-infected Sf9 cells using sphingosine as substrate				J Med Chem 57: 5509-24 (2014) Article DOI: 10.1021/jm4011687 BindingDB Entry DOI: 10.7270/Q2474CF5
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50443385 (SPC-100270 | Safingol | Safingol HCl) Show SMILES CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO Show InChI InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
500 University Drive Curated by ChEMBL					Assay Description Competitive inhibition of SphK1 (unknown origin)				J Med Chem 57: 5509-24 (2014) Article DOI: 10.1021/jm4011687 BindingDB Entry DOI: 10.7270/Q2474CF5
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50017017 (CHEMBL3287037) Show SMILES Oc1ccc(CCNC(=O)C23CC4CC(C2)CC(C4)(C3)c2ccc(Cl)cc2)cc1O |TLB:18:17:11.12.13:15,THB:18:12:15:19.17.16,16:17:11:13.14.15,16:14:11:19.18.17,20:17:11:13.14.15,20:17:11.12.13:15| Show InChI InChI=1S/C25H28ClNO3/c26-20-4-2-19(3-5-20)24-11-17-9-18(12-24)14-25(13-17,15-24)23(30)27-8-7-16-1-6-21(28)22(29)10-16/h1-6,10,17-18,28-29H,7-9,11-15H2,(H,27,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
500 University Drive Curated by ChEMBL					Assay Description Competitive inhibition of human recombinant SphK1 using sphingosine and ATP as substrate by ADP-Quest kinase assay				J Med Chem 57: 5509-24 (2014) Article DOI: 10.1021/jm4011687 BindingDB Entry DOI: 10.7270/Q2474CF5
					More data for this Ligand-Target Pair
Sphingosine kinase 2 (Homo sapiens (Human))	BDBM50017017 (CHEMBL3287037) Show SMILES Oc1ccc(CCNC(=O)C23CC4CC(C2)CC(C4)(C3)c2ccc(Cl)cc2)cc1O |TLB:18:17:11.12.13:15,THB:18:12:15:19.17.16,16:17:11:13.14.15,16:14:11:19.18.17,20:17:11:13.14.15,20:17:11.12.13:15| Show InChI InChI=1S/C25H28ClNO3/c26-20-4-2-19(3-5-20)24-11-17-9-18(12-24)14-25(13-17,15-24)23(30)27-8-7-16-1-6-21(28)22(29)10-16/h1-6,10,17-18,28-29H,7-9,11-15H2,(H,27,30)	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
500 University Drive Curated by ChEMBL					Assay Description Competitive inhibition of human recombinant SphK2 using sphingosine and ATP as substrate by ADP-Quest kinase assay				J Med Chem 57: 5509-24 (2014) Article DOI: 10.1021/jm4011687 BindingDB Entry DOI: 10.7270/Q2474CF5
					More data for this Ligand-Target Pair
Sphingosine kinase 2 (Homo sapiens (Human))	BDBM50017016 (CHEMBL3287036) Show SMILES CCCCOc1ccc(CC\C=C2/SC(=O)N(CCN)C2=O)cc1 Show InChI InChI=1S/C18H24N2O3S/c1-2-3-13-23-15-9-7-14(8-10-15)5-4-6-16-17(21)20(12-11-19)18(22)24-16/h6-10H,2-5,11-13,19H2,1H3/b16-6-	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	4.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
500 University Drive Curated by ChEMBL					Assay Description Inhibition of SphK2 (unknown origin) using sphingosine and [gamma-32P]ATP as substrate				J Med Chem 57: 5509-24 (2014) Article DOI: 10.1021/jm4011687 BindingDB Entry DOI: 10.7270/Q2474CF5
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50240721 ((E)-(2S,3R)-2-Dimethylamino-octadec-4-ene-1,3-diol...) Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N(C)C |r| Show InChI InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
500 University Drive Curated by ChEMBL					Assay Description Inhibition of SphK1 (unknown origin)				J Med Chem 57: 5509-24 (2014) Article DOI: 10.1021/jm4011687 BindingDB Entry DOI: 10.7270/Q2474CF5
					More data for this Ligand-Target Pair
Sphingosine kinase 2 (Homo sapiens (Human))	BDBM50393642 (CHEMBL2158685) Show SMILES Clc1ccc(cc1)C12CC3CC(CC(C3)(C1)C(=O)NCc1ccncc1)C2 |TLB:14:9:26:15.13.12,14:13:8.9.10:26,THB:16:13:8:10.11.26,16:13:8.9.10:26,12:13:8:10.11.26,12:11:8:15.14.13| Show InChI InChI=1S/C23H25ClN2O/c24-20-3-1-19(2-4-20)22-10-17-9-18(11-22)13-23(12-17,15-22)21(27)26-14-16-5-7-25-8-6-16/h1-8,17-18H,9-15H2,(H,26,27)	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	9.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
500 University Drive Curated by ChEMBL					Assay Description Competitive inhibition of human recombinant SphK2 assessed as NBD-S1P formation using NBD-Sph as substrate by HPLC analysis				J Med Chem 57: 5509-24 (2014) Article DOI: 10.1021/jm4011687 BindingDB Entry DOI: 10.7270/Q2474CF5
					More data for this Ligand-Target Pair
Sphingosine kinase 2 (Homo sapiens (Human))	BDBM50240721 ((E)-(2S,3R)-2-Dimethylamino-octadec-4-ene-1,3-diol...) Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N(C)C |r| Show InChI InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
500 University Drive Curated by ChEMBL					Assay Description Inhibition of SphK2 (unknown origin)				J Med Chem 57: 5509-24 (2014) Article DOI: 10.1021/jm4011687 BindingDB Entry DOI: 10.7270/Q2474CF5
					More data for this Ligand-Target Pair
Sphingosine kinase 2 (Homo sapiens (Human))	BDBM50393641 (CHEMBL2158686) Show SMILES CCCCCCCCc1ccc(CC[C@@](N)(CO)COC)cc1 |r| Show InChI InChI=1S/C20H35NO2/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)14-15-20(21,16-22)17-23-2/h10-13,22H,3-9,14-17,21H2,1-2H3/t20-/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
500 University Drive Curated by ChEMBL					Assay Description Inhibition of SphK2 (unknown origin)				J Med Chem 57: 5509-24 (2014) Article DOI: 10.1021/jm4011687 BindingDB Entry DOI: 10.7270/Q2474CF5
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50017015 (CHEMBL3287035) Show SMILES Cl.CCCCCCCCCCCCC\C=C\[C@H](O)[C@@H](CO)NC(N)=N |r| Show InChI InChI=1S/C19H39N3O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)17(16-23)22-19(20)21;/h14-15,17-18,23-24H,2-13,16H2,1H3,(H4,20,21,22);1H/b15-14+;/t17-,18+;/m1./s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
500 University Drive Curated by ChEMBL					Assay Description Inhibition of SphK1 (unknown origin)				J Med Chem 57: 5509-24 (2014) Article DOI: 10.1021/jm4011687 BindingDB Entry DOI: 10.7270/Q2474CF5
					More data for this Ligand-Target Pair
Sphingosine kinase 2 (Homo sapiens (Human))	BDBM50017015 (CHEMBL3287035) Show SMILES Cl.CCCCCCCCCCCCC\C=C\[C@H](O)[C@@H](CO)NC(N)=N |r| Show InChI InChI=1S/C19H39N3O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)17(16-23)22-19(20)21;/h14-15,17-18,23-24H,2-13,16H2,1H3,(H4,20,21,22);1H/b15-14+;/t17-,18+;/m1./s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
500 University Drive Curated by ChEMBL					Assay Description Inhibition of SphK2 (unknown origin)				J Med Chem 57: 5509-24 (2014) Article DOI: 10.1021/jm4011687 BindingDB Entry DOI: 10.7270/Q2474CF5
					More data for this Ligand-Target Pair
Sphingosine kinase 2 (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	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
500 University Drive Curated by ChEMBL					Assay Description Competitive inhibition of V5-His-tagged human SphK2 expressed in HEK293 cells assessed as S1P production using sphingosine and [gamma-32P]ATP as subs...				J Med Chem 57: 5509-24 (2014) Article DOI: 10.1021/jm4011687 BindingDB Entry DOI: 10.7270/Q2474CF5
					More data for this Ligand-Target Pair