Compile Data Set for Download or QSAR

Found 160 hits of ic50 data for polymerid = 49001062,49001063,49001064   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM235381 (BDBM287835 | US9393245, 113) Show SMILES COc1cccc2c1ncc1c2n([C@@H]2CCN(C2)C(=O)OC(C)(C)C)c(=O)n(-c2cccc(Cl)c2)c1=O |r| Show InChI InChI=1S/C27H27ClN4O5/c1-27(2,3)37-26(35)30-12-11-18(15-30)31-23-19-9-6-10-21(36-4)22(19)29-14-20(23)24(33)32(25(31)34)17-8-5-7-16(28)13-17/h5-10,13-14,18H,11-12,15H2,1-4H3/t18-/m1/s1	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM235368 (US10085990, Example 98 | US9393245, 98) Show SMILES COc1cccc2c1ncc1c2n(C2CCN(CC2)C(=O)NC(C)C)c(=O)n(-c2cccc(Cl)c2)c1=O Show InChI InChI=1S/C27H28ClN5O4/c1-16(2)30-26(35)31-12-10-18(11-13-31)32-24-20-8-5-9-22(37-3)23(20)29-15-21(24)25(34)33(27(32)36)19-7-4-6-17(28)14-19/h4-9,14-16,18H,10-13H2,1-3H3,(H,30,35)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM235363 (US10085990, Example 93 | US9393245, 93) Show SMILES COc1cccc2c1ncc1c2n(C2CCN(CC2)S(=O)(=O)C(C)C)c(=O)n(-c2cccc(Cl)c2)c1=O Show InChI InChI=1S/C26H27ClN4O5S/c1-16(2)37(34,35)29-12-10-18(11-13-29)30-24-20-8-5-9-22(36-3)23(20)28-15-21(24)25(32)31(26(30)33)19-7-4-6-17(27)14-19/h4-9,14-16,18H,10-13H2,1-3H3	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM235364 (US10085990, Example 94 | US9393245, 94) Show SMILES COc1cccc2c1ncc1c2n(C2CCN(CC2)S(=O)(=O)N(C)C)c(=O)n(-c2cccc(Cl)c2)c1=O Show InChI InChI=1S/C25H26ClN5O5S/c1-28(2)37(34,35)29-12-10-17(11-13-29)30-23-19-8-5-9-21(36-3)22(19)27-15-20(23)24(32)31(25(30)33)18-7-4-6-16(26)14-18/h4-9,14-15,17H,10-13H2,1-3H3	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM235366 (US10085990, Example 96 | US9393245, 96) Show SMILES COc1cccc2c1ncc1c2n(C2CCN(CC2)S(=O)(=O)C2CCS(=O)(=O)C2)c(=O)n(-c2cccc(Cl)c2)c1=O Show InChI InChI=1S/C27H27ClN4O7S2/c1-39-23-7-3-6-21-24(23)29-15-22-25(21)31(27(34)32(26(22)33)19-5-2-4-17(28)14-19)18-8-11-30(12-9-18)41(37,38)20-10-13-40(35,36)16-20/h2-7,14-15,18,20H,8-13,16H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM235367 (US10085990, Example 97 | US9393245, 97) Show SMILES CCNC(=O)N1CCC(CC1)n1c2c3cccc(OC)c3ncc2c(=O)n(-c2cccc(Cl)c2)c1=O Show InChI InChI=1S/C26H26ClN5O4/c1-3-28-25(34)30-12-10-17(11-13-30)31-23-19-8-5-9-21(36-2)22(19)29-15-20(23)24(33)32(26(31)35)18-7-4-6-16(27)14-18/h4-9,14-15,17H,3,10-13H2,1-2H3,(H,28,34)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM235370 (US10085990, Example 100 | US9393245, 100) Show SMILES COc1cccc2c1ncc1c2n(C2CCC(C)CC2)c(=O)n(-c2ccc(Cl)cc2)c1=O |(-5.33,-5,;-4,-4.23,;-4,-2.69,;-5.33,-1.93,;-5.33,-.38,;-4,.38,;-2.67,-.38,;-2.67,-1.93,;-1.33,-2.69,;,-1.93,;,-.38,;-1.33,.38,;-1.33,1.93,;-2.67,2.69,;-2.67,4.23,;-4,5,;-5.33,4.23,;-6.67,5,;-5.33,2.69,;-4,1.93,;,2.69,;,4.23,;1.33,1.93,;2.67,2.69,;4,1.93,;5.33,2.69,;5.33,4.23,;6.67,5,;4,5,;2.67,4.23,;1.33,.38,;2.67,-.38,)| Show InChI InChI=1S/C25H24ClN3O3/c1-15-6-10-17(11-7-15)28-23-19-4-3-5-21(32-2)22(19)27-14-20(23)24(30)29(25(28)31)18-12-8-16(26)9-13-18/h3-5,8-9,12-15,17H,6-7,10-11H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM235355 (US10085990, Example 83 | US9393245, 83) Show SMILES CCCCn1c2c3cccc(OC)c3ncc2c(=O)n(-c2cccc(C)c2)c1=O Show InChI InChI=1S/C23H23N3O3/c1-4-5-12-25-21-17-10-7-11-19(29-3)20(17)24-14-18(21)22(27)26(23(25)28)16-9-6-8-15(2)13-16/h6-11,13-14H,4-5,12H2,1-3H3	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM235365 (US10085990, Example 95 | US9393245, 95) Show SMILES COc1cccc2c1ncc1c2n(C2CCN(CC2)S(=O)(=O)c2ccccc2)c(=O)n(-c2cccc(Cl)c2)c1=O Show InChI InChI=1S/C29H25ClN4O5S/c1-39-25-12-6-11-23-26(25)31-18-24-27(23)33(29(36)34(28(24)35)21-8-5-7-19(30)17-21)20-13-15-32(16-14-20)40(37,38)22-9-3-2-4-10-22/h2-12,17-18,20H,13-16H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM235359 (US10085990, Example 88 | US9393245, 88) Show SMILES COc1cccc2c1ncc1c2n(C2CCN(CC2)C(=O)OC(C)(C)C)c(=O)n(-c2cccc(Cl)c2)c1=O Show InChI InChI=1S/C28H29ClN4O5/c1-28(2,3)38-27(36)31-13-11-18(12-14-31)32-24-20-9-6-10-22(37-4)23(20)30-16-21(24)25(34)33(26(32)35)19-8-5-7-17(29)15-19/h5-10,15-16,18H,11-14H2,1-4H3	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM235362 (US10085990, Example 91 | US9393245, 91) Show SMILES COc1cccc2c1ncc1c2n(C2CCN(CC2)C(=O)c2ccccc2)c(=O)n(-c2cccc(Cl)c2)c1=O Show InChI InChI=1S/C30H25ClN4O4/c1-39-25-12-6-11-23-26(25)32-18-24-27(23)34(30(38)35(29(24)37)22-10-5-9-20(31)17-22)21-13-15-33(16-14-21)28(36)19-7-3-2-4-8-19/h2-12,17-18,21H,13-16H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM235350 (US10085990, Example 78 | US9393245, 78) Show SMILES COc1cccc2c1ncc1c2n(C2CCC(C)CC2)c(=O)n(-c2cccc(C)c2)c1=O |(-5.33,-5,;-4,-4.23,;-4,-2.69,;-5.33,-1.93,;-5.33,-.38,;-4,.38,;-2.67,-.38,;-2.67,-1.93,;-1.33,-2.69,;,-1.93,;,-.38,;-1.33,.38,;-1.33,1.93,;-2.67,2.69,;-2.67,4.23,;-4,5,;-5.33,4.23,;-6.67,5,;-5.33,2.69,;-4,1.93,;,2.69,;,4.23,;1.33,1.93,;2.67,2.69,;2.67,4.23,;4,5,;5.33,4.23,;5.33,2.69,;6.67,1.93,;4,1.93,;1.33,.38,;2.67,-.38,)| Show InChI InChI=1S/C26H27N3O3/c1-16-10-12-18(13-11-16)28-24-20-8-5-9-22(32-3)23(20)27-15-21(24)25(30)29(26(28)31)19-7-4-6-17(2)14-19/h4-9,14-16,18H,10-13H2,1-3H3	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM235375 (US10085990, Example 107 | US9393245, 107) Show SMILES COc1cccc2c1ncc1c2n(C2CCN(CC2)C(=O)OC(C)(C)C)c(=O)n(-c2ccc3OCOc3c2)c1=O Show InChI InChI=1S/C29H30N4O7/c1-29(2,3)40-28(36)31-12-10-17(11-13-31)32-25-19-6-5-7-22(37-4)24(19)30-15-20(25)26(34)33(27(32)35)18-8-9-21-23(14-18)39-16-38-21/h5-9,14-15,17H,10-13,16H2,1-4H3	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM135819 (US10085990, Example 103 | US10568888, Example 103 ...) Show SMILES COc1cccc2c1ncc1c2n(C2CC[C@@H](CC2)C(O)=O)c(=O)n(-c2cccc(Cl)c2)c1=O |r,wU:16.21,(-4.67,-5.78,;-3.33,-5,;-3.33,-3.47,;-4.67,-2.69,;-4.67,-1.15,;-3.33,-.38,;-2,-1.15,;-2,-2.69,;-.67,-3.47,;.67,-2.69,;.67,-1.15,;-.67,-.38,;-.67,1.15,;-2,1.93,;-2,3.47,;-3.33,4.23,;-4.67,3.47,;-4.67,1.93,;-3.33,1.15,;-6,4.23,;-7.34,3.47,;-6,5.78,;.67,1.93,;.67,3.47,;2,1.15,;3.33,1.93,;3.33,3.47,;4.67,4.23,;6,3.47,;6,1.93,;7.34,1.15,;4.67,1.15,;2,-.38,;3.33,-1.15,)| Show InChI InChI=1S/C25H22ClN3O5/c1-34-20-7-3-6-18-21(20)27-13-19-22(18)28(16-10-8-14(9-11-16)24(31)32)25(33)29(23(19)30)17-5-2-4-15(26)12-17/h2-7,12-14,16H,8-11H2,1H3,(H,31,32)/t14-,16?	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM235358 (US10085990, Example 87 | US9393245, 87) Show SMILES COc1cccc2c1ncc1c2n(C2CCC(F)(F)CC2)c(=O)n(-c2cccc(Cl)c2)c1=O Show InChI InChI=1S/C24H20ClF2N3O3/c1-33-19-7-3-6-17-20(19)28-13-18-21(17)29(15-8-10-24(26,27)11-9-15)23(32)30(22(18)31)16-5-2-4-14(25)12-16/h2-7,12-13,15H,8-11H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM235383 (US10085990, Example 116 | US9393245, 116) Show SMILES COc1cccc2c1ncc1c2n([C@H]2CCN(C2)C(=O)OC(C)(C)C)c(=O)n(-c2cccc(Cl)c2)c1=O |r| Show InChI InChI=1S/C27H27ClN4O5/c1-27(2,3)37-26(35)30-12-11-18(15-30)31-23-19-9-6-10-21(36-4)22(19)29-14-20(23)24(33)32(25(31)34)17-8-5-7-16(28)13-17/h5-10,13-14,18H,11-12,15H2,1-4H3/t18-/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM235390 (US10085990, Example 126 | US9393245, 126) Show SMILES COc1cccc2c1ncc1c2n(CC2CCN(CC2)S(C)(=O)=O)c(=O)n(-c2cccc(Cl)c2)c1=O Show InChI InChI=1S/C25H25ClN4O5S/c1-35-21-8-4-7-19-22(21)27-14-20-23(19)29(15-16-9-11-28(12-10-16)36(2,33)34)25(32)30(24(20)31)18-6-3-5-17(26)13-18/h3-8,13-14,16H,9-12,15H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM135817 (US10085990, Example 84 | US10568888, Example 84 | ...) Show SMILES COc1cccc2c1ncc1c2n(C2CCCC2)c(=O)n(-c2ccc3OCOc3c2)c1=O Show InChI InChI=1S/C24H21N3O5/c1-30-19-8-4-7-16-21(19)25-12-17-22(16)26(14-5-2-3-6-14)24(29)27(23(17)28)15-9-10-18-20(11-15)32-13-31-18/h4,7-12,14H,2-3,5-6,13H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM235361 (US10085990, Example 90 | US9393245, 90) Show SMILES COc1cccc2c1ncc1c2n(C2CCN(CC2)C(C)=O)c(=O)n(-c2cccc(Cl)c2)c1=O Show InChI InChI=1S/C25H23ClN4O4/c1-15(31)28-11-9-17(10-12-28)29-23-19-7-4-8-21(34-2)22(19)27-14-20(23)24(32)30(25(29)33)18-6-3-5-16(26)13-18/h3-8,13-14,17H,9-12H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM135818 (US10085990, Example 92 | US10568888, Example 92 | ...) Show SMILES COc1cccc2c1ncc1c2n(C2CCN(CC2)S(C)(=O)=O)c(=O)n(-c2cccc(Cl)c2)c1=O Show InChI InChI=1S/C24H23ClN4O5S/c1-34-20-8-4-7-18-21(20)26-14-19-22(18)28(16-9-11-27(12-10-16)35(2,32)33)24(31)29(23(19)30)17-6-3-5-15(25)13-17/h3-8,13-14,16H,9-12H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM235344 (US10085990, Example 72 | US9393245, 72) Show SMILES COc1cccc2c1ncc1c2n(C2CCC(C)CC2)c(=O)n(-c2cccc(Cl)c2)c1=O |(-5.33,-5,;-4,-4.23,;-4,-2.69,;-5.33,-1.93,;-5.33,-.38,;-4,.38,;-2.67,-.38,;-2.67,-1.93,;-1.33,-2.69,;,-1.93,;,-.38,;-1.33,.38,;-1.33,1.93,;-2.67,2.69,;-2.67,4.23,;-4,5,;-5.33,4.23,;-6.67,5,;-5.33,2.69,;-4,1.93,;,2.69,;,4.23,;1.33,1.93,;2.67,2.69,;2.67,4.23,;4,5,;5.33,4.23,;5.33,2.69,;6.67,1.93,;4,1.93,;1.33,.38,;2.67,-.38,)| Show InChI InChI=1S/C25H24ClN3O3/c1-15-9-11-17(12-10-15)28-23-19-7-4-8-21(32-2)22(19)27-14-20(23)24(30)29(25(28)31)18-6-3-5-16(26)13-18/h3-8,13-15,17H,9-12H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM235374 (US10085990, Example 106 | US9393245, 106) Show SMILES COc1cccc2c1ncc1c2n(C2CCCCC2)c(=O)n(-c2cccc(Cl)c2)c1=O Show InChI InChI=1S/C24H22ClN3O3/c1-31-20-12-6-11-18-21(20)26-14-19-22(18)27(16-8-3-2-4-9-16)24(30)28(23(19)29)17-10-5-7-15(25)13-17/h5-7,10-14,16H,2-4,8-9H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM235360 (US10085990, Example 89 | US9393245, 89) Show SMILES COc1cccc2c1ncc1c2n(C2CCNCC2)c(=O)n(-c2cccc(Cl)c2)c1=O Show InChI InChI=1S/C23H21ClN4O3/c1-31-19-7-3-6-17-20(19)26-13-18-21(17)27(15-8-10-25-11-9-15)23(30)28(22(18)29)16-5-2-4-14(24)12-16/h2-7,12-13,15,25H,8-11H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM235347 (US10085990, Example 75 | US9393245, 75) Show SMILES CCc1cccc(c1)-n1c(=O)n(C2CCCC2)c2c3cccc(OC)c3ncc2c1=O Show InChI InChI=1S/C25H25N3O3/c1-3-16-8-6-11-18(14-16)28-24(29)20-15-26-22-19(12-7-13-21(22)31-2)23(20)27(25(28)30)17-9-4-5-10-17/h6-8,11-15,17H,3-5,9-10H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM135816 (US10085990, Example 54 | US10568888, Example 54 | ...) Show SMILES COc1cccc2c1ncc1c2n(C2CCCC2)c(=O)n(-c2cccc(C)c2)c1=O Show InChI InChI=1S/C24H23N3O3/c1-15-7-5-10-17(13-15)27-23(28)19-14-25-21-18(11-6-12-20(21)30-2)22(19)26(24(27)29)16-8-3-4-9-16/h5-7,10-14,16H,3-4,8-9H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM135824 (US10085990, Example 127 | US10568888, Example 127 ...) Show SMILES COc1cccc2c1ncc1c2n(C2CC[C@@H](CC2)NS(C)(=O)=O)c(=O)n(-c2cccc(Cl)c2)c1=O |r,wU:16.21,(-4,-5.01,;-2.67,-4.24,;-2.67,-2.7,;-4,-1.93,;-4,-.39,;-2.67,.38,;-1.33,-.39,;-1.33,-1.93,;,-2.7,;1.33,-1.93,;1.33,-.39,;,.38,;,1.92,;-1.33,2.69,;-1.33,4.23,;-2.67,5.01,;-4,4.23,;-4,2.69,;-2.67,1.92,;-5.33,5,;-6.67,4.23,;-8,5,;-7.44,2.9,;-5.9,2.9,;1.33,2.69,;1.33,4.23,;2.67,1.92,;4,2.69,;4,4.23,;5.33,5,;6.67,4.23,;6.67,2.69,;8,1.92,;5.33,1.92,;2.67,.38,;4,-.39,)| Show InChI InChI=1S/C25H25ClN4O5S/c1-35-21-8-4-7-19-22(21)27-14-20-23(19)29(17-11-9-16(10-12-17)28-36(2,33)34)25(32)30(24(20)31)18-6-3-5-15(26)13-18/h3-8,13-14,16-17,28H,9-12H2,1-2H3/t16-,17?	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Mus musculus (Mouse))	BDBM50236601 (CHEMBL4067381) Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)N[C@@H]2CCN(C[C@@H]2C(=O)NO)C=O)c2ccccc2n1 |r| Show InChI InChI=1S/C24H26N4O6S/c1-16-12-17(20-4-2-3-5-22(20)25-16)14-34-18-6-8-19(9-7-18)35(32,33)27-23-10-11-28(15-29)13-21(23)24(30)26-31/h2-9,12,15,21,23,27,31H,10-11,13-14H2,1H3,(H,26,30)/t21-,23+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulati...				Bioorg Med Chem Lett 27: 1848-1853 (2017) Article DOI: 10.1016/j.bmcl.2017.02.035 BindingDB Entry DOI: 10.7270/Q28S4S59
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Mus musculus (Mouse))	BDBM50236601 (CHEMBL4067381) Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)N[C@@H]2CCN(C[C@@H]2C(=O)NO)C=O)c2ccccc2n1 |r| Show InChI InChI=1S/C24H26N4O6S/c1-16-12-17(20-4-2-3-5-22(20)25-16)14-34-18-6-8-19(9-7-18)35(32,33)27-23-10-11-28(15-29)13-21(23)24(30)26-31/h2-9,12,15,21,23,27,31H,10-11,13-14H2,1H3,(H,26,30)/t21-,23+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulati...				Bioorg Med Chem Lett 27: 1848-1853 (2017) Article DOI: 10.1016/j.bmcl.2017.02.035 BindingDB Entry DOI: 10.7270/Q28S4S59
					More data for this Ligand-Target Pair
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM235377 (US10085990, Example 109 | US9393245, 109) Show SMILES COc1cccc2c1ncc1c2n(C2CCN(CC2)S(C)(=O)=O)c(=O)n(-c2ccc3OCOc3c2)c1=O Show InChI InChI=1S/C25H24N4O7S/c1-34-20-5-3-4-17-22(20)26-13-18-23(17)28(15-8-10-27(11-9-15)37(2,32)33)25(31)29(24(18)30)16-6-7-19-21(12-16)36-14-35-19/h3-7,12-13,15H,8-11,14H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Mus musculus (Mouse))	BDBM50236621 (CHEMBL4078142) Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)N[C@@H]2CCC[C@@H]2C(=O)NO)c2ccccc2n1 |r| Show InChI InChI=1S/C23H25N3O5S/c1-15-13-16(19-5-2-3-7-21(19)24-15)14-31-17-9-11-18(12-10-17)32(29,30)26-22-8-4-6-20(22)23(27)25-28/h2-3,5,7,9-13,20,22,26,28H,4,6,8,14H2,1H3,(H,25,27)/t20-,22+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2L stably expressed in CHO cells				Bioorg Med Chem Lett 27: 1848-1853 (2017) Article DOI: 10.1016/j.bmcl.2017.02.035 BindingDB Entry DOI: 10.7270/Q28S4S59
					More data for this Ligand-Target Pair
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM235345 (US10085990, Example 73 | US9393245, 73) Show SMILES COc1cccc2c1ncc1c2n(C2CCCC2)c(=O)n(-c2cccc(Cl)c2)c1=O Show InChI InChI=1S/C23H20ClN3O3/c1-30-19-11-5-10-17-20(19)25-13-18-21(17)26(15-7-2-3-8-15)23(29)27(22(18)28)16-9-4-6-14(24)12-16/h4-6,9-13,15H,2-3,7-8H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Mus musculus (Mouse))	BDBM50236621 (CHEMBL4078142) Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)N[C@@H]2CCC[C@@H]2C(=O)NO)c2ccccc2n1 |r| Show InChI InChI=1S/C23H25N3O5S/c1-15-13-16(19-5-2-3-7-21(19)24-15)14-31-17-9-11-18(12-10-17)32(29,30)26-22-8-4-6-20(22)23(27)25-28/h2-3,5,7,9-13,20,22,26,28H,4,6,8,14H2,1H3,(H,25,27)/t20-,22+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulati...				Bioorg Med Chem Lett 27: 1848-1853 (2017) Article DOI: 10.1016/j.bmcl.2017.02.035 BindingDB Entry DOI: 10.7270/Q28S4S59
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Mus musculus (Mouse))	BDBM50236619 (CHEMBL4070236) Show SMILES [H][C@]12CC[C@]([H])(O1)[C@@H]([C@@H]2N(C)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO |r| Show InChI InChI=1S/C25H27N3O6S/c1-15-13-16(19-5-3-4-6-20(19)26-15)14-33-17-7-9-18(10-8-17)35(31,32)28(2)24-22-12-11-21(34-22)23(24)25(29)27-30/h3-10,13,21-24,30H,11-12,14H2,1-2H3,(H,27,29)/t21-,22+,23-,24+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of fibrinogen binding to integrin alphaIIb-beta3				Bioorg Med Chem Lett 27: 1848-1853 (2017) Article DOI: 10.1016/j.bmcl.2017.02.035 BindingDB Entry DOI: 10.7270/Q28S4S59
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Mus musculus (Mouse))	BDBM50236619 (CHEMBL4070236) Show SMILES [H][C@]12CC[C@]([H])(O1)[C@@H]([C@@H]2N(C)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO |r| Show InChI InChI=1S/C25H27N3O6S/c1-15-13-16(19-5-3-4-6-20(19)26-15)14-33-17-7-9-18(10-8-17)35(31,32)28(2)24-22-12-11-21(34-22)23(24)25(29)27-30/h3-10,13,21-24,30H,11-12,14H2,1-2H3,(H,27,29)/t21-,22+,23-,24+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulati...				Bioorg Med Chem Lett 27: 1848-1853 (2017) Article DOI: 10.1016/j.bmcl.2017.02.035 BindingDB Entry DOI: 10.7270/Q28S4S59
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Mus musculus (Mouse))	BDBM50236599 (CHEMBL4105634) Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)NO)c2ccccc2n1 |r| Show InChI InChI=1S/C22H23N3O6S/c1-14-10-15(18-4-2-3-5-20(18)23-14)11-31-16-6-8-17(9-7-16)32(28,29)25-21-13-30-12-19(21)22(26)24-27/h2-10,19,21,25,27H,11-13H2,1H3,(H,24,26)/t19-,21+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of [3H]DA binding to dopamine transporter of rat brain synaptosomes				Bioorg Med Chem Lett 27: 1848-1853 (2017) Article DOI: 10.1016/j.bmcl.2017.02.035 BindingDB Entry DOI: 10.7270/Q28S4S59
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Mus musculus (Mouse))	BDBM50236599 (CHEMBL4105634) Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)NO)c2ccccc2n1 |r| Show InChI InChI=1S/C22H23N3O6S/c1-14-10-15(18-4-2-3-5-20(18)23-14)11-31-16-6-8-17(9-7-16)32(28,29)25-21-13-30-12-19(21)22(26)24-27/h2-10,19,21,25,27H,11-13H2,1H3,(H,24,26)/t19-,21+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulati...				Bioorg Med Chem Lett 27: 1848-1853 (2017) Article DOI: 10.1016/j.bmcl.2017.02.035 BindingDB Entry DOI: 10.7270/Q28S4S59
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Mus musculus (Mouse))	BDBM50236598 (CHEMBL4099382) Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)c2ccccc2n1 |r| Show InChI InChI=1S/C23H25N3O6S/c1-15-12-16(19-4-2-3-5-21(19)24-15)13-32-17-6-8-18(9-7-17)33(29,30)26-22-10-11-31-14-20(22)23(27)25-28/h2-9,12,20,22,26,28H,10-11,13-14H2,1H3,(H,25,27)/t20-,22+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Binding affinity for Protein kinase C epsilon C1a domain				Bioorg Med Chem Lett 27: 1848-1853 (2017) Article DOI: 10.1016/j.bmcl.2017.02.035 BindingDB Entry DOI: 10.7270/Q28S4S59
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Mus musculus (Mouse))	BDBM50236598 (CHEMBL4099382) Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)c2ccccc2n1 |r| Show InChI InChI=1S/C23H25N3O6S/c1-15-12-16(19-4-2-3-5-21(19)24-15)13-32-17-6-8-18(9-7-17)33(29,30)26-22-10-11-31-14-20(22)23(27)25-28/h2-9,12,20,22,26,28H,10-11,13-14H2,1H3,(H,25,27)/t20-,22+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulati...				Bioorg Med Chem Lett 27: 1848-1853 (2017) Article DOI: 10.1016/j.bmcl.2017.02.035 BindingDB Entry DOI: 10.7270/Q28S4S59
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Mus musculus (Mouse))	BDBM50236618 (CHEMBL4074005) Show SMILES [H][C@]12CC[C@]([H])(O1)C(C2N(C)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO |r| Show InChI InChI=1S/C25H27N3O6S/c1-15-13-16(19-5-3-4-6-20(19)26-15)14-33-17-7-9-18(10-8-17)35(31,32)28(2)24-22-12-11-21(34-22)23(24)25(29)27-30/h3-10,13,21-24,30H,11-12,14H2,1-2H3,(H,27,29)/t21-,22+,23?,24?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulati...				Bioorg Med Chem Lett 27: 1848-1853 (2017) Article DOI: 10.1016/j.bmcl.2017.02.035 BindingDB Entry DOI: 10.7270/Q28S4S59
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Mus musculus (Mouse))	BDBM50236624 (CHEMBL4097420) Show SMILES [H][C@]12CC[C@]([H])(C1)[C@@H]([C@@H]2NS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO |r| Show InChI InChI=1S/C25H27N3O5S/c1-15-12-18(21-4-2-3-5-22(21)26-15)14-33-19-8-10-20(11-9-19)34(31,32)28-24-17-7-6-16(13-17)23(24)25(29)27-30/h2-5,8-12,16-17,23-24,28,30H,6-7,13-14H2,1H3,(H,27,29)/t16-,17+,23+,24-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of fibrinogen binding to integrin alphaIIb-beta3				Bioorg Med Chem Lett 27: 1848-1853 (2017) Article DOI: 10.1016/j.bmcl.2017.02.035 BindingDB Entry DOI: 10.7270/Q28S4S59
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Mus musculus (Mouse))	BDBM50236618 (CHEMBL4074005) Show SMILES [H][C@]12CC[C@]([H])(O1)C(C2N(C)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO |r| Show InChI InChI=1S/C25H27N3O6S/c1-15-13-16(19-5-3-4-6-20(19)26-15)14-33-17-7-9-18(10-8-17)35(31,32)28(2)24-22-12-11-21(34-22)23(24)25(29)27-30/h3-10,13,21-24,30H,11-12,14H2,1-2H3,(H,27,29)/t21-,22+,23?,24?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulati...				Bioorg Med Chem Lett 27: 1848-1853 (2017) Article DOI: 10.1016/j.bmcl.2017.02.035 BindingDB Entry DOI: 10.7270/Q28S4S59
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Mus musculus (Mouse))	BDBM50236618 (CHEMBL4074005) Show SMILES [H][C@]12CC[C@]([H])(O1)C(C2N(C)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO |r| Show InChI InChI=1S/C25H27N3O6S/c1-15-13-16(19-5-3-4-6-20(19)26-15)14-33-17-7-9-18(10-8-17)35(31,32)28(2)24-22-12-11-21(34-22)23(24)25(29)27-30/h3-10,13,21-24,30H,11-12,14H2,1-2H3,(H,27,29)/t21-,22+,23?,24?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulati...				Bioorg Med Chem Lett 27: 1848-1853 (2017) Article DOI: 10.1016/j.bmcl.2017.02.035 BindingDB Entry DOI: 10.7270/Q28S4S59
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Mus musculus (Mouse))	BDBM50236624 (CHEMBL4097420) Show SMILES [H][C@]12CC[C@]([H])(C1)[C@@H]([C@@H]2NS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO |r| Show InChI InChI=1S/C25H27N3O5S/c1-15-12-18(21-4-2-3-5-22(21)26-15)14-33-19-8-10-20(11-9-19)34(31,32)28-24-17-7-6-16(13-17)23(24)25(29)27-30/h2-5,8-12,16-17,23-24,28,30H,6-7,13-14H2,1H3,(H,27,29)/t16-,17+,23+,24-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulati...				Bioorg Med Chem Lett 27: 1848-1853 (2017) Article DOI: 10.1016/j.bmcl.2017.02.035 BindingDB Entry DOI: 10.7270/Q28S4S59
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Mus musculus (Mouse))	BDBM50236630 (CHEMBL4076142) Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)N[C@@H]2CCC[C@]2(F)C(=O)NO)c2ccccc2n1 |r| Show InChI InChI=1S/C23H24FN3O5S/c1-15-13-16(19-5-2-3-6-20(19)25-15)14-32-17-8-10-18(11-9-17)33(30,31)27-21-7-4-12-23(21,24)22(28)26-29/h2-3,5-6,8-11,13,21,27,29H,4,7,12,14H2,1H3,(H,26,28)/t21-,23-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Binding affinity for Protein kinase C delta C1b domain				Bioorg Med Chem Lett 27: 1848-1853 (2017) Article DOI: 10.1016/j.bmcl.2017.02.035 BindingDB Entry DOI: 10.7270/Q28S4S59
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Mus musculus (Mouse))	BDBM50236628 (CHEMBL4069740) Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)N[C@@H]2CN(C[C@@H]2C(=O)NO)C=O)c2ccccc2n1 |r| Show InChI InChI=1S/C23H24N4O6S/c1-15-10-16(19-4-2-3-5-21(19)24-15)13-33-17-6-8-18(9-7-17)34(31,32)26-22-12-27(14-28)11-20(22)23(29)25-30/h2-10,14,20,22,26,30H,11-13H2,1H3,(H,25,29)/t20-,22+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulati...				Bioorg Med Chem Lett 27: 1848-1853 (2017) Article DOI: 10.1016/j.bmcl.2017.02.035 BindingDB Entry DOI: 10.7270/Q28S4S59
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Mus musculus (Mouse))	BDBM50236594 (CHEMBL4077184) Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)N[C@@H]2CN(CCC2C(=O)NO)C=O)c2ccccc2n1 |r| Show InChI InChI=1S/C24H26N4O6S/c1-16-12-17(20-4-2-3-5-22(20)25-16)14-34-18-6-8-19(9-7-18)35(32,33)27-23-13-28(15-29)11-10-21(23)24(30)26-31/h2-9,12,15,21,23,27,31H,10-11,13-14H2,1H3,(H,26,30)/t21?,23-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulati...				Bioorg Med Chem Lett 27: 1848-1853 (2017) Article DOI: 10.1016/j.bmcl.2017.02.035 BindingDB Entry DOI: 10.7270/Q28S4S59
					More data for this Ligand-Target Pair
Lipopolysaccharide-induced tumor necrosis factor-alpha factor (Homo sapiens (Human))	BDBM235369 (US10085990, Example 99 | US9393245, 99) Show SMILES COc1cccc2c1ncc1c2n(C2CCC(C)CC2)c(=O)n(-c2ccccc2Cl)c1=O |(-4.67,-5,;-3.33,-4.23,;-3.33,-2.69,;-4.67,-1.93,;-4.67,-.38,;-3.33,.38,;-2,-.38,;-2,-1.93,;-.67,-2.69,;.67,-1.93,;.67,-.38,;-.67,.38,;-.67,1.93,;-2,2.69,;-2,4.23,;-3.33,5,;-4.67,4.23,;-6,5,;-4.67,2.69,;-3.33,1.93,;.67,2.69,;.67,4.23,;2,1.93,;3.33,2.69,;3.33,4.23,;4.67,5,;6,4.23,;6,2.69,;4.67,1.93,;4.67,.38,;2,.38,;3.33,-.38,)| Show InChI InChI=1S/C25H24ClN3O3/c1-15-10-12-16(13-11-15)28-23-17-6-5-9-21(32-2)22(17)27-14-18(23)24(30)29(25(28)31)20-8-4-3-7-19(20)26/h3-9,14-16H,10-13H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
vTv Therapeutics LLC US Patent					Assay Description Samples were tested for TNF as per the manufacturer's instructions (TNF ELISA; R&D Systems, Cat #DY210). The samples were serially diluted with P...				US Patent US10085990 (2018) BindingDB Entry DOI: 10.7270/Q2RV0QRM
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Mus musculus (Mouse))	BDBM50236628 (CHEMBL4069740) Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)N[C@@H]2CN(C[C@@H]2C(=O)NO)C=O)c2ccccc2n1 |r| Show InChI InChI=1S/C23H24N4O6S/c1-15-10-16(19-4-2-3-5-21(19)24-15)13-33-17-6-8-18(9-7-17)34(31,32)26-22-12-27(14-28)11-20(22)23(29)25-30/h2-10,14,20,22,26,30H,11-13H2,1H3,(H,25,29)/t20-,22+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of fibrinogen binding to integrin alphaIIb-beta3				Bioorg Med Chem Lett 27: 1848-1853 (2017) Article DOI: 10.1016/j.bmcl.2017.02.035 BindingDB Entry DOI: 10.7270/Q28S4S59
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Mus musculus (Mouse))	BDBM50236627 (CHEMBL4102282) Show SMILES CC(=O)N1C[C@@H](NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@H](C1)C(=O)NO |r| Show InChI InChI=1S/C24H26N4O6S/c1-15-11-17(20-5-3-4-6-22(20)25-15)14-34-18-7-9-19(10-8-18)35(32,33)27-23-13-28(16(2)29)12-21(23)24(30)26-31/h3-11,21,23,27,31H,12-14H2,1-2H3,(H,26,30)/t21-,23+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of fibrinogen binding to integrin alphaIIb-beta3				Bioorg Med Chem Lett 27: 1848-1853 (2017) Article DOI: 10.1016/j.bmcl.2017.02.035 BindingDB Entry DOI: 10.7270/Q28S4S59
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Mus musculus (Mouse))	BDBM50236602 (CHEMBL4075636) Show SMILES CC(=O)N1CCC(NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(C1)C(=O)NO Show InChI InChI=1S/C25H28N4O6S/c1-16-13-18(21-5-3-4-6-23(21)26-16)15-35-19-7-9-20(10-8-19)36(33,34)28-24-11-12-29(17(2)30)14-22(24)25(31)27-32/h3-10,13,22,24,28,32H,11-12,14-15H2,1-2H3,(H,27,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulati...				Bioorg Med Chem Lett 27: 1848-1853 (2017) Article DOI: 10.1016/j.bmcl.2017.02.035 BindingDB Entry DOI: 10.7270/Q28S4S59
					More data for this Ligand-Target Pair

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