Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 4085   

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
Phosphotransferase (Trypanosoma brucei)	BDBM10515 (5-(1,2-dithiolan-3-yl)pentanoic acid | CHEMBL33864...) Show SMILES OC(=O)CCCCC1CCSS1 Show InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PCBioAssay	n/a	n/a	201	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Molecular Library Screening Center Curated by PubChem BioAssay					Assay Description Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2N29VCW
					More data for this Ligand-Target Pair
Phosphotransferase (Trypanosoma brucei)	BDBM34233 (2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...) Show SMILES O=c1n([se]c2ccccc12)-c1ccccc1 Show InChI InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PCBioAssay	n/a	n/a	901	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Molecular Library Screening Center Curated by PubChem BioAssay					Assay Description Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2N29VCW
					More data for this Ligand-Target Pair
Phosphotransferase (Trypanosoma brucei)	BDBM40324 ((4Z)-2-nitro-4-[(2-thiazolylhydrazo)methylidene]-1...) Show SMILES [O-][N+](=O)c1c[c-](C[NH+]=Nc2nccs2)ccc1=O |w:7.6| Show InChI InChI=1S/C10H7N4O3S/c15-9-2-1-7(5-8(9)14(16)17)6-12-13-10-11-3-4-18-10/h1-5H,6H2/q-1/p+1	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	PCBioAssay	n/a	n/a	2.69E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Molecular Library Screening Center Curated by PubChem BioAssay					Assay Description Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2N29VCW
					More data for this Ligand-Target Pair
Phosphotransferase (Trypanosoma brucei)	BDBM34334 (MLS000055225 | N-[1,3-benzothiazol-2-yl(phenyl)pho...) Show SMILES O=P(Nc1nccs1)(c1nc2ccccc2s1)c1ccccc1 Show InChI InChI=1S/C16H12N3OPS2/c20-21(12-6-2-1-3-7-12,19-15-17-10-11-22-15)16-18-13-8-4-5-9-14(13)23-16/h1-11H,(H,17,19,20)	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	PCBioAssay	n/a	n/a	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Molecular Library Screening Center Curated by PubChem BioAssay					Assay Description Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2N29VCW
					More data for this Ligand-Target Pair
Phosphotransferase (Trypanosoma brucei)	BDBM47028 (3-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methy...) Show SMILES Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1 Show InChI InChI=1S/C17H18BrNO3S/c1-13-2-4-14(5-3-13)12-19-17(20)10-11-23(21,22)16-8-6-15(18)7-9-16/h2-9H,10-12H2,1H3,(H,19,20)	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	3.27E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Molecular Library Screening Center Curated by PubChem BioAssay					Assay Description Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2N29VCW
					More data for this Ligand-Target Pair
Phosphotransferase (Trypanosoma brucei)	BDBM47027 (2-(3-brosylpropanoylamino)benzoic acid methyl este...) Show SMILES COC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1 Show InChI InChI=1S/C17H16BrNO5S/c1-24-17(21)14-4-2-3-5-15(14)19-16(20)10-11-25(22,23)13-8-6-12(18)7-9-13/h2-9H,10-11H2,1H3,(H,19,20)	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	3.33E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Molecular Library Screening Center Curated by PubChem BioAssay					Assay Description Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2N29VCW
					More data for this Ligand-Target Pair
Phosphotransferase (Trypanosoma brucei)	BDBM47024 ((2E,3E)-3-(3-methoxy-4-oxidanylidene-cyclohexa-2,5...) Show SMILES COc1cc(C=C(C#N)c2nc3CCCCc3s2)ccc1O Show InChI InChI=1S/C17H16N2O2S/c1-21-15-9-11(6-7-14(15)20)8-12(10-18)17-19-13-4-2-3-5-16(13)22-17/h6-9,20H,2-5H2,1H3	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	PCBioAssay	n/a	n/a	4.53E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Molecular Library Screening Center Curated by PubChem BioAssay					Assay Description Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2N29VCW
					More data for this Ligand-Target Pair
Phosphotransferase (Trypanosoma brucei)	BDBM34849 (6-fluoranyl-2-(2-methylphenyl)-1,2-benzothiazol-3-...) Show SMILES Cc1ccccc1-n1sc2cc(F)ccc2c1=O Show InChI InChI=1S/C14H10FNOS/c1-9-4-2-3-5-12(9)16-14(17)11-7-6-10(15)8-13(11)18-16/h2-8H,1H3	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	PCBioAssay	n/a	n/a	4.57E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Molecular Library Screening Center Curated by PubChem BioAssay					Assay Description Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2N29VCW
					More data for this Ligand-Target Pair
Phosphotransferase (Trypanosoma brucei)	BDBM47026 ((Z)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-...) Show SMILES CC(CC\C=C(\C)C(O)=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3 |c:15| Show InChI InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10-/t19?,21-,24+,28-,29-,30+/m1/s1	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	5.81E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Molecular Library Screening Center Curated by PubChem BioAssay					Assay Description Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2N29VCW
					More data for this Ligand-Target Pair
Phosphotransferase (Trypanosoma brucei)	BDBM47023 (2-methyl-N-undecyl-3-furamide | 2-methyl-N-undecyl...) Show SMILES CCCCCCCCCCCNC(=O)c1ccoc1C Show InChI InChI=1S/C17H29NO2/c1-3-4-5-6-7-8-9-10-11-13-18-17(19)16-12-14-20-15(16)2/h12,14H,3-11,13H2,1-2H3,(H,18,19)	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	6.41E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Molecular Library Screening Center Curated by PubChem BioAssay					Assay Description Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2N29VCW
					More data for this Ligand-Target Pair
Phosphotransferase (Trypanosoma brucei)	BDBM46667 (2-phenyl-1,2-benzothiazol-3-one | 2-phenyl-1,2-ben...) Show SMILES O=c1n(sc2ccccc12)-c1ccccc1 Show InChI InChI=1S/C13H9NOS/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	PCBioAssay	n/a	n/a	6.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Molecular Library Screening Center Curated by PubChem BioAssay					Assay Description Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2N29VCW
					More data for this Ligand-Target Pair
Phosphotransferase (Trypanosoma brucei)	BDBM34709 (MLS000567780 | N-(1-adamantyl)-2-(3-keto-1,2-benzo...) Show SMILES [H]C12CC3([H])CC([H])(C1)CC(C2)(C3)NC(=O)Cn1sc2ccccc2c1=O |TLB:8:1:12:6.9.5,THB:2:3:9:1.11.8,2:1:9:3.12.5| Show InChI InChI=1S/C19H22N2O2S/c22-17(11-21-18(23)15-3-1-2-4-16(15)24-21)20-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,20,22)	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	1.07E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Molecular Library Screening Center Curated by PubChem BioAssay					Assay Description Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2N29VCW
					More data for this Ligand-Target Pair
Phosphotransferase (Trypanosoma brucei)	BDBM43272 (4-chloranyl-2-[(4-methoxyphenyl)carbonylamino]benz...) Show SMILES COc1ccc(cc1)C(=O)Nc1cc(Cl)ccc1C(O)=O Show InChI InChI=1S/C15H12ClNO4/c1-21-11-5-2-9(3-6-11)14(18)17-13-8-10(16)4-7-12(13)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	1.58E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Molecular Library Screening Center Curated by PubChem BioAssay					Assay Description Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2N29VCW
					More data for this Ligand-Target Pair
Phosphotransferase (Trypanosoma brucei)	BDBM29632 (2-[2-(3-keto-1,2-benzothiazol-2-yl)thiazol-4-yl]ac...) Show SMILES CCOC(=O)Cc1csc(n1)-n1sc2ccccc2c1=O Show InChI InChI=1S/C14H12N2O3S2/c1-2-19-12(17)7-9-8-20-14(15-9)16-13(18)10-5-3-4-6-11(10)21-16/h3-6,8H,2,7H2,1H3	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	3.66E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Molecular Library Screening Center Curated by PubChem BioAssay					Assay Description Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2N29VCW
					More data for this Ligand-Target Pair
Phosphotransferase (Trypanosoma brucei)	BDBM47025 ((4E)-4-[(5-butyl-2-thienyl)methylene]-3-phenyl-2-i...) Show SMILES CCCCc1ccc(\C=C2\C(=O)ON=C2c2ccccc2)s1 |c:13| Show InChI InChI=1S/C18H17NO2S/c1-2-3-9-14-10-11-15(22-14)12-16-17(19-21-18(16)20)13-7-5-4-6-8-13/h4-8,10-12H,2-3,9H2,1H3/b16-12+	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Molecular Library Screening Center Curated by PubChem BioAssay					Assay Description Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2N29VCW
					More data for this Ligand-Target Pair
Phosphotransferase (Trypanosoma brucei)	BDBM34960 (2-(1,3-thiazol-2-yl)-1,2-benzothiazol-3-one | 2-(2...) Show SMILES O=c1n(sc2ccccc12)-c1nccs1 Show InChI InChI=1S/C10H6N2OS2/c13-9-7-3-1-2-4-8(7)15-12(9)10-11-5-6-14-10/h1-6H	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	PCBioAssay	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Molecular Library Screening Center Curated by PubChem BioAssay					Assay Description Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2N29VCW
					More data for this Ligand-Target Pair