Compile Data Set for Download or QSAR

Found 1045 hits of ec50 for UniProtKB: P01375   

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
Tumor necrosis factor (Homo sapiens (Human))	BDBM407691 ((R)-6-(3-cyanopyrrolo[1,2- b]pyridazin-7-yl)-N-(2-...) Show SMILES CC(C)(O)[C@H](F)CNC(=O)c1cnc(cc1NC12CCC(CC1)(OC2)c1cnco1)-c1ccc2cc(cnn12)C#N |r,wU:4.4,(-9.7,-1.54,;-8.37,-.77,;-8.37,.77,;-9.7,,;-7.03,-1.54,;-7.03,-3.08,;-5.7,-.77,;-4.36,-1.54,;-3.03,-.77,;-3.03,.77,;-1.7,-1.54,;-1.7,-3.08,;-.36,-3.85,;.97,-3.08,;.97,-1.54,;-.36,-.77,;-.36,.77,;.97,1.54,;.97,3.08,;2.3,3.85,;3.64,3.08,;2.1,3.08,;2.51,1.54,;3.64,1.54,;2.3,.77,;4.97,3.85,;6.38,3.22,;7.41,4.37,;6.64,5.7,;5.13,5.38,;2.3,-3.85,;2.47,-5.38,;3.97,-5.7,;4.74,-4.37,;6.25,-4.05,;6.72,-2.58,;5.69,-1.44,;4.19,-1.76,;3.71,-3.22,;8.21,-2.18,;9.7,-1.79,)| Show InChI InChI=1S/C29H30FN7O4/c1-27(2,39)24(30)14-34-26(38)20-13-33-22(23-4-3-19-9-18(11-31)12-35-37(19)23)10-21(20)36-28-5-7-29(8-6-28,41-16-28)25-15-32-17-40-25/h3-4,9-10,12-13,15,17,24,39H,5-8,14,16H2,1-2H3,(H,33,36)(H,34,38)/t24-,28?,29?/m1/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	n/a	n/a	2	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (Gibco® 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...				US Patent US10336762 (2019) BindingDB Entry DOI: 10.7270/Q2GH9MBG
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM407908 ((R)-6-(3-cyanopyrrolo[1,2- b]pyridazin-7-yl)-4-((5...) Show SMILES CC(C)(O)[C@H](F)CNC(=O)c1cnc(cc1Nc1cncc(OCC(F)F)c1)-c1ccc2cc(cnn12)C#N |r| Show InChI InChI=1S/C26H24F3N7O3/c1-26(2,38)23(27)13-33-25(37)19-12-32-21(22-4-3-17-5-15(8-30)9-34-36(17)22)7-20(19)35-16-6-18(11-31-10-16)39-14-24(28)29/h3-7,9-12,23-24,38H,13-14H2,1-2H3,(H,32,35)(H,33,37)/t23-/m1/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	n/a	n/a	3	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (Gibco® 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...				US Patent US10336762 (2019) BindingDB Entry DOI: 10.7270/Q2GH9MBG
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM407784 (2,2-difluoroethyl (((1R,3r)- 3-((2-(3-cyanopyrrolo...) Show SMILES CC(C)(O)[C@H](F)CNC(=O)c1cnc(cc1N[C@H]1C[C@H](CNC(=O)OCC(F)F)C1)-c1ccc2cc(cnn12)C#N |r,wU:4.4,19.20,wD:17.17,(-9.7,-2.7,;-8.37,-1.93,;-8.37,-.39,;-9.7,-1.16,;-7.03,-2.7,;-7.03,-4.24,;-5.7,-1.93,;-4.36,-2.7,;-3.03,-1.93,;-3.03,-.39,;-1.7,-2.7,;-1.7,-4.24,;-.36,-5.01,;.97,-4.24,;.97,-2.7,;-.36,-1.93,;-.36,-.39,;.97,.38,;2.46,-.02,;2.86,1.47,;4.19,2.24,;5.52,1.47,;6.86,2.24,;8.19,1.47,;6.86,3.78,;8.19,4.55,;8.19,6.09,;9.53,6.86,;6.86,6.86,;1.37,1.87,;2.3,-5.01,;2.47,-6.54,;3.97,-6.86,;4.74,-5.53,;6.25,-5.21,;6.72,-3.74,;5.69,-2.6,;4.19,-2.92,;3.71,-4.38,;8.21,-3.34,;9.7,-2.94,)| Show InChI InChI=1S/C27H30F3N7O4/c1-27(2,40)23(28)13-33-25(38)19-12-32-21(22-4-3-18-7-16(9-31)11-35-37(18)22)8-20(19)36-17-5-15(6-17)10-34-26(39)41-14-24(29)30/h3-4,7-8,11-12,15,17,23-24,40H,5-6,10,13-14H2,1-2H3,(H,32,36)(H,33,38)(H,34,39)/t15-,17-,23-/m1/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	n/a	n/a	4	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (Gibco® 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...				US Patent US10336762 (2019) BindingDB Entry DOI: 10.7270/Q2GH9MBG
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM407727 ((R)-6-(3-cyanopyrrolo[1,2- b]pyridazin-7-yl)-4-((2...) Show SMILES CN(C)c1ncc(Nc2cc(ncc2C(=O)NC[C@@H](F)C(C)(C)O)-c2ccc3cc(cnn23)C#N)cn1 |r| Show InChI InChI=1S/C25H26FN9O2/c1-25(2,37)22(26)14-29-23(36)18-13-28-20(21-6-5-17-7-15(9-27)10-32-35(17)21)8-19(18)33-16-11-30-24(31-12-16)34(3)4/h5-8,10-13,22,37H,14H2,1-4H3,(H,28,33)(H,29,36)/t22-/m1/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	n/a	n/a	4	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (Gibco® 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...				US Patent US10336762 (2019) BindingDB Entry DOI: 10.7270/Q2GH9MBG
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM407603 (US10336762, Compound 545 | methyl (((1R,3r)-3- ((2...) Show SMILES COC(=O)NC[C@H]1C[C@@H](C1)Nc1cc(ncc1C(=O)NC[C@@H](F)C(C)(C)O)-c1ccc2cc(cnn12)C#N |r,wU:21.23,6.5,wD:8.10,(9.53,3.78,;8.19,3.01,;6.86,3.78,;6.86,5.32,;5.52,3.01,;4.19,3.78,;2.86,3.01,;2.46,1.52,;.97,1.92,;1.37,3.41,;-.36,1.15,;-.36,-.39,;.97,-1.16,;.97,-2.7,;-.36,-3.47,;-1.7,-2.7,;-1.7,-1.16,;-3.03,-.39,;-3.03,1.15,;-4.36,-1.16,;-5.7,-.39,;-7.03,-1.16,;-7.03,-2.7,;-8.37,-.39,;-9.7,-1.16,;-8.37,1.15,;-9.7,.38,;2.3,-3.47,;2.47,-5,;3.97,-5.32,;4.74,-3.99,;6.25,-3.67,;6.72,-2.2,;5.69,-1.06,;4.19,-1.38,;3.71,-2.84,;8.21,-1.8,;9.7,-1.4,)| Show InChI InChI=1S/C26H30FN7O4/c1-26(2,37)23(27)14-30-24(35)19-13-29-21(22-5-4-18-8-16(10-28)12-32-34(18)22)9-20(19)33-17-6-15(7-17)11-31-25(36)38-3/h4-5,8-9,12-13,15,17,23,37H,6-7,11,14H2,1-3H3,(H,29,33)(H,30,35)(H,31,36)/t15-,17-,23-/m1/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	n/a	n/a	5	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (Gibco® 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...				US Patent US10336762 (2019) BindingDB Entry DOI: 10.7270/Q2GH9MBG
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM407284 ((R)-methyl (4-((2-(3-cyano- pyrrolo[1,2-b]pyridazi...) Show SMILES COC(=O)NCc1ccc(Nc2cc(ncc2C(=O)NC[C@@H](F)C(C)(C)O)-c2ccc3cc(cnn23)C#N)cc1 |r| Show InChI InChI=1S/C28H28FN7O4/c1-28(2,39)25(29)16-32-26(37)21-15-31-23(24-9-8-20-10-18(12-30)14-34-36(20)24)11-22(21)35-19-6-4-17(5-7-19)13-33-27(38)40-3/h4-11,14-15,25,39H,13,16H2,1-3H3,(H,31,35)(H,32,37)(H,33,38)/t25-/m1/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	n/a	n/a	6	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (Gibco® 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...				US Patent US10336762 (2019) BindingDB Entry DOI: 10.7270/Q2GH9MBG
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM407922 (US10336762, Compound 867 | methyl-d3 (((1R,3r)-3-(...) Show SMILES COC(=O)NC[C@H]1C[C@@H](C1)Nc1cc(ncc1C(=O)NC[C@@H](F)C(C)(C)O)-c1ccc2cc(cnn12)C#N |r,wU:6.5,21.23,wD:8.10,(8.95,3.78,;7.61,3.01,;6.28,3.78,;6.28,5.32,;4.94,3.01,;3.61,3.78,;2.28,3.01,;1.88,1.52,;.39,1.92,;.79,3.41,;-.94,1.15,;-.94,-.39,;.39,-1.16,;.39,-2.7,;-.94,-3.47,;-2.28,-2.7,;-2.28,-1.16,;-3.61,-.39,;-3.61,1.15,;-4.94,-1.16,;-6.28,-.39,;-7.61,-1.16,;-7.61,-2.7,;-8.95,-.39,;-10.28,-1.16,;-8.95,1.15,;-10.28,.38,;1.72,-3.47,;1.89,-5,;3.39,-5.32,;4.16,-3.99,;5.67,-3.67,;6.14,-2.2,;5.11,-1.06,;3.61,-1.38,;3.13,-2.84,;7.63,-1.8,;9.12,-1.4,)| Show InChI InChI=1S/C26H30FN7O4/c1-26(2,37)23(27)14-30-24(35)19-13-29-21(22-5-4-18-8-16(10-28)12-32-34(18)22)9-20(19)33-17-6-15(7-17)11-31-25(36)38-3/h4-5,8-9,12-13,15,17,23,37H,6-7,11,14H2,1-3H3,(H,29,33)(H,30,35)(H,31,36)/t15-,17-,23-/m1/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	n/a	n/a	6	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (Gibco® 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...				US Patent US10336762 (2019) BindingDB Entry DOI: 10.7270/Q2GH9MBG
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM407739 ((R)-4-((2-(azetidin-1-yl) pyrimidin-5-yl)amino)-6-...) Show SMILES CC(C)(O)[C@H](F)CNC(=O)c1cnc(cc1Nc1cnc(nc1)N1CCC1)-c1ccc2cc(cnn12)C#N |r| Show InChI InChI=1S/C26H26FN9O2/c1-26(2,38)23(27)15-30-24(37)19-14-29-21(22-5-4-18-8-16(10-28)11-33-36(18)22)9-20(19)34-17-12-31-25(32-13-17)35-6-3-7-35/h4-5,8-9,11-14,23,38H,3,6-7,15H2,1-2H3,(H,29,34)(H,30,37)/t23-/m1/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	n/a	n/a	6	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (Gibco® 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...				US Patent US10336762 (2019) BindingDB Entry DOI: 10.7270/Q2GH9MBG
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM407818 ((R)-4-((4-(1H-1,2,4- triazol-1-yl)phenyl)amino)- 6...) Show SMILES CC(C)(O)[C@H](F)CNC(=O)c1cnc(cc1Nc1ccc(cc1)-n1cncn1)-c1ccc2cc(cnn12)C#N |r| Show InChI InChI=1S/C27H24FN9O2/c1-27(2,39)25(28)14-32-26(38)21-13-31-23(24-8-7-20-9-17(11-29)12-33-37(20)24)10-22(21)35-18-3-5-19(6-4-18)36-16-30-15-34-36/h3-10,12-13,15-16,25,39H,14H2,1-2H3,(H,31,35)(H,32,38)/t25-/m1/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	n/a	n/a	7	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (Gibco® 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...				US Patent US10336762 (2019) BindingDB Entry DOI: 10.7270/Q2GH9MBG
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM407692 ((R)-6-(3-cyanopyrrolo[1,2- b]pyridazin-7-yl)-N-(2-...) Show SMILES Cc1ncoc1C12CCC(CC1)(CO2)Nc1cc(ncc1C(=O)NC[C@@H](F)C(C)(C)O)-c1ccc2cc(cnn12)C#N |r,wU:25.29,(6.7,1.72,;6.38,3.22,;7.41,4.37,;6.64,5.7,;5.13,5.38,;4.97,3.85,;3.64,3.08,;2.3,3.85,;.97,3.08,;.97,1.54,;2.51,1.54,;2.1,3.08,;2.3,.77,;3.64,1.54,;-.36,.77,;-.36,-.77,;.97,-1.54,;.97,-3.08,;-.36,-3.85,;-1.7,-3.08,;-1.7,-1.54,;-3.03,-.77,;-3.03,.77,;-4.36,-1.54,;-5.7,-.77,;-7.03,-1.54,;-7.03,-3.08,;-8.37,-.77,;-9.7,-1.54,;-8.37,.77,;-9.7,,;2.3,-3.85,;2.47,-5.38,;3.97,-5.7,;4.74,-4.37,;6.25,-4.05,;6.72,-2.58,;5.69,-1.44,;4.19,-1.76,;3.71,-3.22,;8.21,-2.18,;9.7,-1.79,)| Show InChI InChI=1S/C30H32FN7O4/c1-18-26(41-17-35-18)30-8-6-29(7-9-30,16-42-30)37-22-11-23(24-5-4-20-10-19(12-32)13-36-38(20)24)33-14-21(22)27(39)34-15-25(31)28(2,3)40/h4-5,10-11,13-14,17,25,40H,6-9,15-16H2,1-3H3,(H,33,37)(H,34,39)/t25-,29?,30?/m1/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	n/a	n/a	7	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (Gibco® 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...				US Patent US10336762 (2019) BindingDB Entry DOI: 10.7270/Q2GH9MBG
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM407110 ((R)-6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-N-(2-...) Show SMILES CC(C)(O)[C@H](F)CNC(=O)c1cnc(cc1Nc1cnn(CC(F)(F)F)c1)-c1ccc2cc(cnn12)C#N |r| Show InChI InChI=1S/C24H22F4N8O2/c1-23(2,38)21(25)11-31-22(37)17-10-30-19(20-4-3-16-5-14(7-29)8-33-36(16)20)6-18(17)34-15-9-32-35(12-15)13-24(26,27)28/h3-6,8-10,12,21,38H,11,13H2,1-2H3,(H,30,34)(H,31,37)/t21-/m1/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	n/a	n/a	8	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (Gibco® 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...				US Patent US10336762 (2019) BindingDB Entry DOI: 10.7270/Q2GH9MBG
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM407428 ((R)-4-((1-benzyl-1H- pyrazol-3-yl)amino)-6- (3-cya...) Show SMILES CC(C)(O)[C@H](F)CNC(=O)c1cnc(cc1Nc1ccn(Cc2ccccc2)n1)-c1ccc2cc(cnn12)C#N |r| Show InChI InChI=1S/C29H27FN8O2/c1-29(2,40)26(30)17-33-28(39)22-16-32-24(25-9-8-21-12-20(14-31)15-34-38(21)25)13-23(22)35-27-10-11-37(36-27)18-19-6-4-3-5-7-19/h3-13,15-16,26,40H,17-18H2,1-2H3,(H,33,39)(H,32,35,36)/t26-/m1/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	n/a	n/a	8	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (Gibco® 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...				US Patent US10336762 (2019) BindingDB Entry DOI: 10.7270/Q2GH9MBG
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM407457 ((R)-6-(3-cyanopyrrolo[1,2- b]pyridazin-7-yl)-N-(2-...) Show SMILES CC(C)(O)[C@H](F)CNC(=O)c1cnc(cc1NC12CCC(CC1)(CC2)N1CCOC1=O)-c1ccc2cc(cnn12)C#N |r| Show InChI InChI=1S/C30H34FN7O4/c1-28(2,41)25(31)18-34-26(39)21-17-33-23(24-4-3-20-13-19(15-32)16-35-38(20)24)14-22(21)36-29-5-8-30(9-6-29,10-7-29)37-11-12-42-27(37)40/h3-4,13-14,16-17,25,41H,5-12,18H2,1-2H3,(H,33,36)(H,34,39)/t25-,29?,30?/m1/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	n/a	n/a	8	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (Gibco® 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...				US Patent US10336762 (2019) BindingDB Entry DOI: 10.7270/Q2GH9MBG
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM407975 (4-((2-(6-oxa-3-aza- bicyclo[3.1.1]heptan-3-yl) pyr...) Show SMILES CC(C)(O)[C@H](F)CNC(=O)c1cnc(cc1Nc1cnc(nc1)N1CC2CC(C1)O2)-c1ccc2cc(cnn12)C#N |r| Show InChI InChI=1S/C28H28FN9O3/c1-28(2,40)25(29)13-32-26(39)21-12-31-23(24-4-3-18-5-16(8-30)9-35-38(18)24)7-22(21)36-17-10-33-27(34-11-17)37-14-19-6-20(15-37)41-19/h3-5,7,9-12,19-20,25,40H,6,13-15H2,1-2H3,(H,31,36)(H,32,39)/t19?,20?,25-/m1/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	n/a	n/a	8	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (Gibco® 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...				US Patent US10336762 (2019) BindingDB Entry DOI: 10.7270/Q2GH9MBG
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM407814 ((R)-methyl ((3-((2-(3- cyanopyrrolo[1,2- b]pyridaz...) Show SMILES COC(=O)NCC1(F)CC(C1)Nc1cc(ncc1C(=O)NC[C@@H](F)C(C)(C)O)-c1ccc2cc(cnn12)C#N |r,wU:22.24,(9.53,3.78,;8.19,3.01,;6.86,3.78,;6.86,5.32,;5.52,3.01,;4.19,3.78,;2.86,3.01,;2.46,4.5,;2.46,1.52,;.97,1.92,;1.37,3.41,;-.36,1.15,;-.36,-.39,;.97,-1.16,;.97,-2.7,;-.36,-3.47,;-1.7,-2.7,;-1.7,-1.16,;-3.03,-.39,;-3.03,1.15,;-4.36,-1.16,;-5.7,-.39,;-7.03,-1.16,;-7.03,-2.7,;-8.37,-.39,;-9.7,-1.16,;-8.37,1.15,;-9.7,.38,;2.3,-3.47,;2.47,-5,;3.97,-5.32,;4.74,-3.99,;6.25,-3.67,;6.72,-2.2,;5.69,-1.06,;4.19,-1.38,;3.71,-2.84,;8.21,-1.8,;9.7,-1.4,)| Show InChI InChI=1S/C26H29F2N7O4/c1-25(2,38)22(27)13-31-23(36)18-12-30-20(21-5-4-17-6-15(10-29)11-33-35(17)21)7-19(18)34-16-8-26(28,9-16)14-32-24(37)39-3/h4-7,11-12,16,22,38H,8-9,13-14H2,1-3H3,(H,30,34)(H,31,36)(H,32,37)/t16?,22-,26?/m1/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	n/a	n/a	8	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (Gibco® 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...				US Patent US10336762 (2019) BindingDB Entry DOI: 10.7270/Q2GH9MBG
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM407891 ((R)-6-(3-cyanopyrrolo[1,2- b]pyridazin-7-yl)-4-((5...) Show SMILES CCOc1cncc(Nc2cc(ncc2C(=O)NC[C@@H](F)C(C)(C)O)-c2ccc3cc(cnn23)C#N)c1 |r| Show InChI InChI=1S/C26H26FN7O3/c1-4-37-19-8-17(12-29-13-19)33-21-9-22(23-6-5-18-7-16(10-28)11-32-34(18)23)30-14-20(21)25(35)31-15-24(27)26(2,3)36/h5-9,11-14,24,36H,4,15H2,1-3H3,(H,30,33)(H,31,35)/t24-/m1/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	n/a	n/a	8	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (Gibco® 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...				US Patent US10336762 (2019) BindingDB Entry DOI: 10.7270/Q2GH9MBG
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM407701 ((R)-6-(3-cyanopyrrolo[1,2- b]pyridazin-7-yl)-N-(2-...) Show SMILES CC(C)Nc1cc(ncc1C(=O)NC[C@@H](F)C1(O)CC1)-c1ccc2cc(cnn12)C#N |r| Show InChI InChI=1S/C22H23FN6O2/c1-13(2)28-17-8-18(19-4-3-15-7-14(9-24)10-27-29(15)19)25-11-16(17)21(30)26-12-20(23)22(31)5-6-22/h3-4,7-8,10-11,13,20,31H,5-6,12H2,1-2H3,(H,25,28)(H,26,30)/t20-/m1/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	n/a	n/a	8	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (Gibco® 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...				US Patent US10336762 (2019) BindingDB Entry DOI: 10.7270/Q2GH9MBG
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM407063 (6-(3-cyanopyrrolo[1,2- b]pyridazin-7-yl)-N-((R)- 2...) Show SMILES CC(C)(O)[C@H](F)CNC(=O)c1cnc(cc1NC1CCCC(O)C1)-c1ccc2cc(cnn12)C#N |r| Show InChI InChI=1S/C25H29FN6O3/c1-25(2,35)23(26)14-29-24(34)19-13-28-21(10-20(19)31-16-4-3-5-18(33)9-16)22-7-6-17-8-15(11-27)12-30-32(17)22/h6-8,10,12-13,16,18,23,33,35H,3-5,9,14H2,1-2H3,(H,28,31)(H,29,34)/t16?,18?,23-/m1/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	n/a	n/a	9	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (Gibco® 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...				US Patent US10336762 (2019) BindingDB Entry DOI: 10.7270/Q2GH9MBG
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM407502 ((R)-6-(3-cyanopyrrolo[1,2- b]pyridazin-7-yl)-N-(2-...) Show SMILES CC(C)(O)[C@H](F)CNC(=O)c1cnc(cc1NC12CCC(O)(CC1)CC2)-c1ccc2cc(cnn12)C#N |r| Show InChI InChI=1S/C27H31FN6O3/c1-25(2,36)23(28)16-31-24(35)19-15-30-21(22-4-3-18-11-17(13-29)14-32-34(18)22)12-20(19)33-26-5-8-27(37,9-6-26)10-7-26/h3-4,11-12,14-15,23,36-37H,5-10,16H2,1-2H3,(H,30,33)(H,31,35)/t23-,26?,27?/m1/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	n/a	n/a	9	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (Gibco® 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...				US Patent US10336762 (2019) BindingDB Entry DOI: 10.7270/Q2GH9MBG
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM407688 (6-(3-cyanopyrrolo[1,2- b]pyridazin-7-yl)-N-((R)- 2...) Show SMILES CC(C)(O)[C@H](F)CNC(=O)c1cnc(cc1N[C@H]1CC[C@@H](CC1)c1cnco1)-c1ccc2cc(cnn12)C#N |r,wU:17.17,4.4,wD:20.24,(-9.7,-1.54,;-8.37,-.77,;-8.37,.77,;-9.7,,;-7.03,-1.54,;-7.03,-3.08,;-5.7,-.77,;-4.36,-1.54,;-3.03,-.77,;-3.03,.77,;-1.7,-1.54,;-1.7,-3.08,;-.36,-3.85,;.97,-3.08,;.97,-1.54,;-.36,-.77,;-.36,.77,;.97,1.54,;.97,3.08,;2.3,3.85,;3.64,3.08,;3.64,1.54,;2.3,.77,;4.97,3.85,;6.38,3.22,;7.41,4.37,;6.64,5.7,;5.13,5.38,;2.3,-3.85,;2.47,-5.38,;3.97,-5.7,;4.74,-4.37,;6.25,-4.05,;6.72,-2.58,;5.69,-1.44,;4.19,-1.76,;3.71,-3.22,;8.21,-2.18,;9.7,-1.79,)| Show InChI InChI=1S/C28H30FN7O3/c1-28(2,38)26(29)15-33-27(37)21-13-32-23(24-8-7-20-9-17(11-30)12-34-36(20)24)10-22(21)35-19-5-3-18(4-6-19)25-14-31-16-39-25/h7-10,12-14,16,18-19,26,38H,3-6,15H2,1-2H3,(H,32,35)(H,33,37)/t18-,19-,26-/m1/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	n/a	n/a	9	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (Gibco® 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...				US Patent US10336762 (2019) BindingDB Entry DOI: 10.7270/Q2GH9MBG
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM407913 ((R)-6-(3-cyanopyrrolo[1,2- b]pyridazin-7-yl)-N-(2-...) Show SMILES CC(C)(O)[C@H](F)CNC(=O)c1cnc(cc1Nc1cncc(OCC(F)(F)F)c1)-c1ccc2cc(cnn12)C#N |r| Show InChI InChI=1S/C26H23F4N7O3/c1-25(2,39)23(27)13-34-24(38)19-12-33-21(22-4-3-17-5-15(8-31)9-35-37(17)22)7-20(19)36-16-6-18(11-32-10-16)40-14-26(28,29)30/h3-7,9-12,23,39H,13-14H2,1-2H3,(H,33,36)(H,34,38)/t23-/m1/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	n/a	n/a	9	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (Gibco® 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...				US Patent US10336762 (2019) BindingDB Entry DOI: 10.7270/Q2GH9MBG
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM407866 (6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-N-(3- hyd...) Show SMILES CC(C)(O)C(=O)CNC(=O)c1cnc(cc1NC12CCC(O)(CC1)CC2)-c1ccc2cc(cnn12)C#N Show InChI InChI=1S/C27H30N6O4/c1-25(2,36)23(34)16-30-24(35)19-15-29-21(22-4-3-18-11-17(13-28)14-31-33(18)22)12-20(19)32-26-5-8-27(37,9-6-26)10-7-26/h3-4,11-12,14-15,36-37H,5-10,16H2,1-2H3,(H,29,32)(H,30,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	9	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (Gibco® 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...				US Patent US10336762 (2019) BindingDB Entry DOI: 10.7270/Q2GH9MBG
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM407911 ((R)-6-(3-cyanopyrrolo[1,2- b]pyridazin-7-yl)-4-((3...) Show SMILES CC(C)(O)[C@H](F)CNC(=O)c1cnc(cc1Nc1cnc2NCCOc2c1)-c1ccc2cc(cnn12)C#N |r| Show InChI InChI=1S/C26H25FN8O3/c1-26(2,37)23(27)14-32-25(36)18-13-30-20(21-4-3-17-7-15(10-28)11-33-35(17)21)9-19(18)34-16-8-22-24(31-12-16)29-5-6-38-22/h3-4,7-9,11-13,23,37H,5-6,14H2,1-2H3,(H,29,31)(H,30,34)(H,32,36)/t23-/m1/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	n/a	n/a	9	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (Gibco® 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...				US Patent US10336762 (2019) BindingDB Entry DOI: 10.7270/Q2GH9MBG
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM407736 ((R)-4-((6-(cyanomethyl) pyridin-3-yl)amino)-6- (3-...) Show SMILES CC(C)(O)[C@H](F)CNC(=O)c1cnc(cc1Nc1ccc(CC#N)nc1)-c1ccc2cc(cnn12)C#N |r| Show InChI InChI=1S/C26H23FN8O2/c1-26(2,37)24(27)15-32-25(36)20-14-31-22(23-6-5-19-9-16(11-29)12-33-35(19)23)10-21(20)34-18-4-3-17(7-8-28)30-13-18/h3-6,9-10,12-14,24,37H,7,15H2,1-2H3,(H,31,34)(H,32,36)/t24-/m1/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	n/a	n/a	9	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (Gibco® 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...				US Patent US10336762 (2019) BindingDB Entry DOI: 10.7270/Q2GH9MBG
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM407237 ((R)-4-((4-(1H-pyrazol-4- yl)phenyl)amino)-6-(3- cy...) Show SMILES CC(C)(O)[C@H](F)CNC(=O)c1cnc(cc1Nc1ccc(cc1)-c1cn[nH]c1)-c1ccc2cc(cnn12)C#N |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	10	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (Gibco® 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...				US Patent US10336762 (2019) BindingDB Entry DOI: 10.7270/Q2GH9MBG
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM422109 (US10508103, Embodiment 51) Show SMILES CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1Cc1c([nH]c2cc(Cl)ccc12)-c1nc2cc(F)ccc2n1C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<10	n/a	n/a	n/a	n/a
MEDSHINE DISCOVERY INC. US Patent					Assay Description First day:Dilution of Compounds: 1) tested compounds were added into DMSO to give parent liquor (10 mM); 2) reference compound Birinapant (32 &...				US Patent US10508103 (2019) BindingDB Entry DOI: 10.7270/Q25141MH
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM407588 (6-(3-cyanopyrrolo[1,2- b]pyridazin-7-yl)-N-((R)- 2...) Show SMILES CC(C)(F)[C@H](F)CNC(=O)c1cnc(cc1N[C@H]1CCC[C@@H](O)C1)-c1ccc2cc(cnn12)C#N |r| Show InChI InChI=1S/C25H28F2N6O2/c1-25(2,27)23(26)14-30-24(35)19-13-29-21(10-20(19)32-16-4-3-5-18(34)9-16)22-7-6-17-8-15(11-28)12-31-33(17)22/h6-8,10,12-13,16,18,23,34H,3-5,9,14H2,1-2H3,(H,29,32)(H,30,35)/t16-,18+,23+/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	n/a	n/a	10	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (Gibco® 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...				US Patent US10336762 (2019) BindingDB Entry DOI: 10.7270/Q2GH9MBG
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM407906 ((R)-6-(3-cyanopyrrolo[1,2- b]pyridazin-7-yl)-4-((2...) Show SMILES CC(C)(O)[C@H](F)CNC(=O)c1cnc(cc1Nc1cnc2OCCOc2c1)-c1ccc2cc(cnn12)C#N |r| Show InChI InChI=1S/C26H24FN7O4/c1-26(2,36)23(27)14-30-24(35)18-13-29-20(21-4-3-17-7-15(10-28)11-32-34(17)21)9-19(18)33-16-8-22-25(31-12-16)38-6-5-37-22/h3-4,7-9,11-13,23,36H,5-6,14H2,1-2H3,(H,29,33)(H,30,35)/t23-/m1/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	n/a	n/a	10	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (Gibco® 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...				US Patent US10336762 (2019) BindingDB Entry DOI: 10.7270/Q2GH9MBG
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM407910 ((R)-6-(3-cyanopyrrolo[1,2- b]pyridazin-7-yl)-N-(2-...) Show SMILES CN1CCOc2cc(Nc3cc(ncc3C(=O)NC[C@@H](F)C(C)(C)O)-c3ccc4cc(cnn34)C#N)ccc12 |r| Show InChI InChI=1S/C28H28FN7O3/c1-28(2,38)26(29)16-32-27(37)20-15-31-22(23-7-5-19-10-17(13-30)14-33-36(19)23)12-21(20)34-18-4-6-24-25(11-18)39-9-8-35(24)3/h4-7,10-12,14-15,26,38H,8-9,16H2,1-3H3,(H,31,34)(H,32,37)/t26-/m1/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	n/a	n/a	10	n/a	n/a	n/a	n/a
Gilead Sciences Inc US Patent					Assay Description Cryopreserved human monocytes (Stem Cell Technologies) were thawed, diluted in RPMI with GlutaMAX (Gibco® 200 mM L-alanyl-L-glutamine) (10 mM HEPES, ...				US Patent US10336762 (2019) BindingDB Entry DOI: 10.7270/Q2GH9MBG
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM422059 (US10508103, Embodiment 1) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1Cc1c([nH]c2cc(F)ccc12)-c1nc2cc(F)ccc2n1C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<10	n/a	n/a	n/a	n/a
MEDSHINE DISCOVERY INC. US Patent					Assay Description First day:Dilution of Compounds: 1) tested compounds were added into DMSO to give parent liquor (10 mM); 2) reference compound Birinapant (32 &...				US Patent US10508103 (2019) BindingDB Entry DOI: 10.7270/Q25141MH
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM422088 (US10508103, Embodiment 3) Show SMILES CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cc1c([nH]c2cc(F)ccc12)-c1nc2cc(F)ccc2n1C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<10	n/a	n/a	n/a	n/a
MEDSHINE DISCOVERY INC. US Patent					Assay Description First day:Dilution of Compounds: 1) tested compounds were added into DMSO to give parent liquor (10 mM); 2) reference compound Birinapant (32 &...				US Patent US10508103 (2019) BindingDB Entry DOI: 10.7270/Q25141MH
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM422093 (US10508103, Embodiment 8) Show SMILES CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cc1c([nH]c2cc(F)ccc12)-c1nc2cc(F)ccc2n1C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<10	n/a	n/a	n/a	n/a
MEDSHINE DISCOVERY INC. US Patent					Assay Description First day:Dilution of Compounds: 1) tested compounds were added into DMSO to give parent liquor (10 mM); 2) reference compound Birinapant (32 &...				US Patent US10508103 (2019) BindingDB Entry DOI: 10.7270/Q25141MH
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM422063 (US10508103, Embodiment 16) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](F)C[C@H]1Cc1c([nH]c2cc(F)ccc12)-c1nc2cc(F)ccc2n1C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<10	n/a	n/a	n/a	n/a
MEDSHINE DISCOVERY INC. US Patent					Assay Description First day:Dilution of Compounds: 1) tested compounds were added into DMSO to give parent liquor (10 mM); 2) reference compound Birinapant (32 &...				US Patent US10508103 (2019) BindingDB Entry DOI: 10.7270/Q25141MH
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM422064 (US10508103, Embodiment 17) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCC1)C(=O)N1C[C@@H](F)C[C@H]1Cc1c([nH]c2cc(F)ccc12)-c1nc2cc(F)ccc2n1C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCC1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<10	n/a	n/a	n/a	n/a
MEDSHINE DISCOVERY INC. US Patent					Assay Description First day:Dilution of Compounds: 1) tested compounds were added into DMSO to give parent liquor (10 mM); 2) reference compound Birinapant (32 &...				US Patent US10508103 (2019) BindingDB Entry DOI: 10.7270/Q25141MH
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM422065 (US10508103, Embodiment 18) Show SMILES CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1Cc1c([nH]c2cc(F)ccc12)-c1nc2cc(F)ccc2n1C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<10	n/a	n/a	n/a	n/a
MEDSHINE DISCOVERY INC. US Patent					Assay Description First day:Dilution of Compounds: 1) tested compounds were added into DMSO to give parent liquor (10 mM); 2) reference compound Birinapant (32 &...				US Patent US10508103 (2019) BindingDB Entry DOI: 10.7270/Q25141MH
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM422066 (US10508103, Embodiment 19) Show SMILES CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1Cc1c([nH]c2cc(F)ccc12)-c1nc2cc(F)ccc2n1C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<10	n/a	n/a	n/a	n/a
MEDSHINE DISCOVERY INC. US Patent					Assay Description First day:Dilution of Compounds: 1) tested compounds were added into DMSO to give parent liquor (10 mM); 2) reference compound Birinapant (32 &...				US Patent US10508103 (2019) BindingDB Entry DOI: 10.7270/Q25141MH
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM422067 (US10508103, Embodiment 20) Show SMILES CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1Cc1c([nH]c2cc(F)ccc12)-c1nc2cc(F)ccc2n1C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<10	n/a	n/a	n/a	n/a
MEDSHINE DISCOVERY INC. US Patent					Assay Description First day:Dilution of Compounds: 1) tested compounds were added into DMSO to give parent liquor (10 mM); 2) reference compound Birinapant (32 &...				US Patent US10508103 (2019) BindingDB Entry DOI: 10.7270/Q25141MH
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM422069 (US10508103, Embodiment 22) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CC1)C(=O)N1C[C@@H](F)C[C@H]1Cn1c(nc2cc(F)ccc12)-c1[nH]c2cc(F)ccc2c1C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<10	n/a	n/a	n/a	n/a
MEDSHINE DISCOVERY INC. US Patent					Assay Description First day:Dilution of Compounds: 1) tested compounds were added into DMSO to give parent liquor (10 mM); 2) reference compound Birinapant (32 &...				US Patent US10508103 (2019) BindingDB Entry DOI: 10.7270/Q25141MH
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM422070 (US10508103, Embodiment 23) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CC1)C(=O)N1C[C@@H](F)C[C@H]1Cn1c(nc2cc(F)ccc12)-c1[nH]c2cc(F)ccc2c1C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<10	n/a	n/a	n/a	n/a
MEDSHINE DISCOVERY INC. US Patent					Assay Description First day:Dilution of Compounds: 1) tested compounds were added into DMSO to give parent liquor (10 mM); 2) reference compound Birinapant (32 &...				US Patent US10508103 (2019) BindingDB Entry DOI: 10.7270/Q25141MH
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM422073 (US10508103, Embodiment 26) Show SMILES CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1Cn1c(nc2cc(F)ccc12)-c1[nH]c2cc(F)ccc2c1C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<10	n/a	n/a	n/a	n/a
MEDSHINE DISCOVERY INC. US Patent					Assay Description First day:Dilution of Compounds: 1) tested compounds were added into DMSO to give parent liquor (10 mM); 2) reference compound Birinapant (32 &...				US Patent US10508103 (2019) BindingDB Entry DOI: 10.7270/Q25141MH
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM422074 (US10508103, Embodiment 27) Show SMILES CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1Cn1c(nc2cc(F)ccc12)-c1[nH]c2cc(F)ccc2c1C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<10	n/a	n/a	n/a	n/a
MEDSHINE DISCOVERY INC. US Patent					Assay Description First day:Dilution of Compounds: 1) tested compounds were added into DMSO to give parent liquor (10 mM); 2) reference compound Birinapant (32 &...				US Patent US10508103 (2019) BindingDB Entry DOI: 10.7270/Q25141MH
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM422075 (US10508103, Embodiment 28) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](F)C[C@H]1Cn1c(nc2cc(F)ccc12)-c1[nH]c2cc(F)ccc2c1C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CC1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<10	n/a	n/a	n/a	n/a
MEDSHINE DISCOVERY INC. US Patent					Assay Description First day:Dilution of Compounds: 1) tested compounds were added into DMSO to give parent liquor (10 mM); 2) reference compound Birinapant (32 &...				US Patent US10508103 (2019) BindingDB Entry DOI: 10.7270/Q25141MH
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM422076 (US10508103, Embodiment 29) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CC1)C(=O)N1C[C@@H](F)C[C@H]1Cc1c([nH]c2cc(F)ccc12)-c1nc2cc(F)ccc2n1C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<10	n/a	n/a	n/a	n/a
MEDSHINE DISCOVERY INC. US Patent					Assay Description First day:Dilution of Compounds: 1) tested compounds were added into DMSO to give parent liquor (10 mM); 2) reference compound Birinapant (32 &...				US Patent US10508103 (2019) BindingDB Entry DOI: 10.7270/Q25141MH
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM422077 (US10508103, Embodiment 30) Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CC1)C(=O)N1C[C@@H](F)C[C@H]1Cc1c([nH]c2cc(F)ccc12)-c1nc2cc(F)ccc2n1C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<10	n/a	n/a	n/a	n/a
MEDSHINE DISCOVERY INC. US Patent					Assay Description First day:Dilution of Compounds: 1) tested compounds were added into DMSO to give parent liquor (10 mM); 2) reference compound Birinapant (32 &...				US Patent US10508103 (2019) BindingDB Entry DOI: 10.7270/Q25141MH
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM422079 (US10508103, Embodiment 32) Show SMILES CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1Cc1c([nH]c2cc(F)ccc12)-c1nc2cc(F)ccc2n1C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<10	n/a	n/a	n/a	n/a
MEDSHINE DISCOVERY INC. US Patent					Assay Description First day:Dilution of Compounds: 1) tested compounds were added into DMSO to give parent liquor (10 mM); 2) reference compound Birinapant (32 &...				US Patent US10508103 (2019) BindingDB Entry DOI: 10.7270/Q25141MH
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM422099 (US10508103, Embodiment 33) Show SMILES CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1Cc1c([nH]c2cc(F)ccc12)-c1nc2cc(F)ccc2n1C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<10	n/a	n/a	n/a	n/a
MEDSHINE DISCOVERY INC. US Patent					Assay Description First day:Dilution of Compounds: 1) tested compounds were added into DMSO to give parent liquor (10 mM); 2) reference compound Birinapant (32 &...				US Patent US10508103 (2019) BindingDB Entry DOI: 10.7270/Q25141MH
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM422100 (US10508103, Embodiment 34) Show SMILES CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1Cc1c([nH]c2cc(F)ccc12)-c1nc2cc(F)ccc2n1C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<10	n/a	n/a	n/a	n/a
MEDSHINE DISCOVERY INC. US Patent					Assay Description First day:Dilution of Compounds: 1) tested compounds were added into DMSO to give parent liquor (10 mM); 2) reference compound Birinapant (32 &...				US Patent US10508103 (2019) BindingDB Entry DOI: 10.7270/Q25141MH
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM422101 (US10508103, Embodiment 35) Show SMILES CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1Cn1c(nc2cc(F)ccc12)-c1[nH]c2cc(F)ccc2c1C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<10	n/a	n/a	n/a	n/a
MEDSHINE DISCOVERY INC. US Patent					Assay Description First day:Dilution of Compounds: 1) tested compounds were added into DMSO to give parent liquor (10 mM); 2) reference compound Birinapant (32 &...				US Patent US10508103 (2019) BindingDB Entry DOI: 10.7270/Q25141MH
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM422080 (US10508103, Embodiment 36) Show SMILES CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1Cn1c(nc2cc(F)ccc12)-c1[nH]c2cc(F)ccc2c1C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<10	n/a	n/a	n/a	n/a
MEDSHINE DISCOVERY INC. US Patent					Assay Description First day:Dilution of Compounds: 1) tested compounds were added into DMSO to give parent liquor (10 mM); 2) reference compound Birinapant (32 &...				US Patent US10508103 (2019) BindingDB Entry DOI: 10.7270/Q25141MH
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM422081 (US10508103, Embodiment 38) Show SMILES CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cc1c([nH]c2cc(F)ccc12)-c1nc2cc(F)ccc2n1C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<10	n/a	n/a	n/a	n/a
MEDSHINE DISCOVERY INC. US Patent					Assay Description First day:Dilution of Compounds: 1) tested compounds were added into DMSO to give parent liquor (10 mM); 2) reference compound Birinapant (32 &...				US Patent US10508103 (2019) BindingDB Entry DOI: 10.7270/Q25141MH
					More data for this Ligand-Target Pair

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