Compile Data Set for Download or QSAR

Found 292 hits Enz. Inhib. hit(s) with all data for entry = 5959   

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
Tumor necrosis factor (Homo sapiens (Human))	BDBM102777 (US8541572, 2207) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cncc(c3)-c3cn[nH]c3)C(=O)c2c1 |r| Show InChI InChI=1S/C23H18N6O4/c1-33-18-3-2-15-12-29(20(30)19(15)7-18)13-23(21(31)27-22(32)28-23)5-4-14-6-16(9-24-8-14)17-10-25-26-11-17/h2-3,6-11H,12-13H2,1H3,(H,25,26)(H2,27,28,31,32)/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0300	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102624 (US8541572, 303) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cc(F)c4c(c3)[nH][nH]c4=O)C(=O)c2c1F |r| Show InChI InChI=1S/C22H15F2N5O5/c1-34-14-3-2-11-8-29(19(31)15(11)17(14)24)9-22(20(32)25-21(33)26-22)5-4-10-6-12(23)16-13(7-10)27-28-18(16)30/h2-3,6-7H,8-9H2,1H3,(H2,27,28,30)(H2,25,26,32,33)/t22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0300	n/a	383	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102623 (US8541572, 302) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cc(F)c4c(c3)[nH][nH]c4=O)C(=O)c2c1 |r| Show InChI InChI=1S/C22H16FN5O5/c1-33-13-3-2-12-9-28(19(30)14(12)8-13)10-22(20(31)24-21(32)25-22)5-4-11-6-15(23)17-16(7-11)26-27-18(17)29/h2-3,6-8H,9-10H2,1H3,(H2,26,27,29)(H2,24,25,31,32)/t22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0521	n/a	723	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102666 (US8541572, 973) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3nc(ccc3O)-c3cnn(C)c3)C(=O)c2c1 |r| Show InChI InChI=1S/C30H24N6O5/c1-35-15-21(14-31-35)24-9-10-25(37)26(32-24)19-5-3-18(4-6-19)11-12-30(28(39)33-29(40)34-30)17-36-16-20-7-8-22(41-2)13-23(20)27(36)38/h3-10,13-15,37H,16-17H2,1-2H3,(H2,33,34,39,40)/t30-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0524	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102663 (US8541572, 970) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3nc(ccc3O)-c3ccncc3)C(=O)c2c1 |r| Show InChI InChI=1S/C31H23N5O5/c1-41-23-7-6-22-17-36(28(38)24(22)16-23)18-31(29(39)34-30(40)35-31)13-10-19-2-4-21(5-3-19)27-26(37)9-8-25(33-27)20-11-14-32-15-12-20/h2-9,11-12,14-16,37H,17-18H2,1H3,(H2,34,35,39,40)/t31-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0556	n/a	65	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102802 (US8541572, 2234) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cncc(c3)-c3cc[nH]n3)C(=O)c2c1 |r| Show InChI InChI=1S/C23H18N6O4/c1-33-17-3-2-15-12-29(20(30)18(15)9-17)13-23(21(31)26-22(32)27-23)6-4-14-8-16(11-24-10-14)19-5-7-25-28-19/h2-3,5,7-11H,12-13H2,1H3,(H,25,28)(H2,26,27,31,32)/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0600	n/a	678	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102680 (US8541572, 987) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(c(F)c3)-c3nc(ccc3O)-c3cnn(C)c3)C(=O)c2c1F |r| Show InChI InChI=1S/C30H22F2N6O5/c1-37-13-18(12-33-37)21-6-7-22(39)26(34-21)19-5-3-16(11-20(19)31)9-10-30(28(41)35-29(42)36-30)15-38-14-17-4-8-23(43-2)25(32)24(17)27(38)40/h3-8,11-13,39H,14-15H2,1-2H3,(H2,35,36,41,42)/t30-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0627	n/a	75.4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102845 (US8541572, 927) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C(N=O)N3CCN(CC3)C3CCCCCC3)C(=O)c2c1 |r| Show InChI InChI=1S/C33H38N6O5/c1-44-27-13-12-25-21-39(30(40)28(25)20-27)22-33(31(41)34-32(42)35-33)15-14-23-8-10-24(11-9-23)29(36-43)38-18-16-37(17-19-38)26-6-4-2-3-5-7-26/h8-13,20,26,29H,2-7,16-19,21-22H2,1H3,(H2,34,35,41,42)/t29?,33-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0630	n/a	151	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102664 (US8541572, 971) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3nc(ccc3O)-c3cccnc3)C(=O)c2c1 |r| Show InChI InChI=1S/C31H23N5O5/c1-41-23-9-8-22-17-36(28(38)24(22)15-23)18-31(29(39)34-30(40)35-31)13-12-19-4-6-20(7-5-19)27-26(37)11-10-25(33-27)21-3-2-14-32-16-21/h2-11,14-16,37H,17-18H2,1H3,(H2,34,35,39,40)/t31-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0651	n/a	80.3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102840 (US8541572, 922) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C(N=O)N3CCN(CC3)C3CC3)C(=O)c2c1 |r| Show InChI InChI=1S/C29H30N6O5/c1-40-23-9-6-21-17-35(26(36)24(21)16-23)18-29(27(37)30-28(38)31-29)11-10-19-2-4-20(5-3-19)25(32-39)34-14-12-33(13-15-34)22-7-8-22/h2-6,9,16,22,25H,7-8,12-15,17-18H2,1H3,(H2,30,31,37,38)/t25?,29-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0720	n/a	92	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM50332292 ((R)-5-((4-(3-hydroxypyridin-2-yl)phenyl)ethynyl)-5...) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3ncccc3O)C(=O)c2c1 |r| Show InChI InChI=1S/C26H20N4O5/c1-35-19-9-8-18-14-30(23(32)20(18)13-19)15-26(24(33)28-25(34)29-26)11-10-16-4-6-17(7-5-16)22-21(31)3-2-12-27-22/h2-9,12-13,31H,14-15H2,1H3,(H2,28,29,33,34)/t26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	0.0740	n/a	117	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102698 (US8541572, 1008) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3ncccc3OC(=O)C(C)(C)C)C(=O)c2c1 |r| Show InChI InChI=1S/C31H28N4O6/c1-30(2,3)28(38)41-24-6-5-15-32-25(24)20-9-7-19(8-10-20)13-14-31(27(37)33-29(39)34-31)18-35-17-21-11-12-22(40-4)16-23(21)26(35)36/h5-12,15-16H,17-18H2,1-4H3,(H2,33,34,37,39)/t31-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0762	n/a	342	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102695 (US8541572, 1002) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(c(F)c3)-c3nc(ccc3O)-c3cccnc3)C(=O)c2c1F |r| Show InChI InChI=1S/C31H21F2N5O5/c1-43-24-9-5-19-15-38(28(40)25(19)26(24)33)16-31(29(41)36-30(42)37-31)11-10-17-4-6-20(21(32)13-17)27-23(39)8-7-22(35-27)18-3-2-12-34-14-18/h2-9,12-14,39H,15-16H2,1H3,(H2,36,37,41,42)/t31-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0770	n/a	119	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102694 (US8541572, 1001) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3nc(ccc3O)-c3cccnc3)C(=O)c2c1F |r| Show InChI InChI=1S/C31H22FN5O5/c1-42-24-11-8-21-16-37(28(39)25(21)26(24)32)17-31(29(40)35-30(41)36-31)13-12-18-4-6-19(7-5-18)27-23(38)10-9-22(34-27)20-3-2-14-33-15-20/h2-11,14-15,38H,16-17H2,1H3,(H2,35,36,40,41)/t31-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0781	n/a	106	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102696 (US8541572, 1003) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3nc(ccc3O)N3CCC(=O)CC3)C(=O)c2c1F |r| Show InChI InChI=1S/C31H26FN5O6/c1-43-23-8-6-20-16-37(28(40)25(20)26(23)32)17-31(29(41)34-30(42)35-31)13-10-18-2-4-19(5-3-18)27-22(39)7-9-24(33-27)36-14-11-21(38)12-15-36/h2-9,39H,11-12,14-17H2,1H3,(H2,34,35,41,42)/t31-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0826	n/a	124	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102855 (US8541572, 943) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C(N=O)N3CCN(C)CC3)C(=O)c2c1 |r| Show InChI InChI=1S/C27H28N6O5/c1-31-11-13-32(14-12-31)23(30-37)19-5-3-18(4-6-19)9-10-27(25(35)28-26(36)29-27)17-33-16-20-7-8-21(38-2)15-22(20)24(33)34/h3-8,15,23H,11-14,16-17H2,1-2H3,(H2,28,29,35,36)/t23?,27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0830	n/a	65	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102852 (US8541572, 936) Show SMILES CCN1CCN(CC1)c1ccc(O)c(n1)-c1ccc(cc1)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O |r| Show InChI InChI=1S/C32H32N6O5/c1-3-36-14-16-37(17-15-36)27-11-10-26(39)28(33-27)22-6-4-21(5-7-22)12-13-32(30(41)34-31(42)35-32)20-38-19-23-8-9-24(43-2)18-25(23)29(38)40/h4-11,18,39H,3,14-17,19-20H2,1-2H3,(H2,34,35,41,42)/t32-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0930	n/a	72.4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102843 (US8541572, 925) Show SMILES CCCCN1CCN(CC1)C(=NO)c1ccc(cc1)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O |r,w:11.12| Show InChI InChI=1S/C30H34N6O5/c1-3-4-13-34-14-16-35(17-15-34)26(33-40)22-7-5-21(6-8-22)11-12-30(28(38)31-29(39)32-30)20-36-19-23-9-10-24(41-2)18-25(23)27(36)37/h5-10,18,40H,3-4,13-17,19-20H2,1-2H3,(H2,31,32,38,39)/t30-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0930	n/a	74	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102679 (US8541572, 986) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3nc(ccc3O)-c3cnn(C)c3)C(=O)c2c1F |r| Show InChI InChI=1S/C30H23FN6O5/c1-36-14-20(13-32-36)21-8-9-22(38)26(33-21)18-5-3-17(4-6-18)11-12-30(28(40)34-29(41)35-30)16-37-15-19-7-10-23(42-2)25(31)24(19)27(37)39/h3-10,13-14,38H,15-16H2,1-2H3,(H2,34,35,40,41)/t30-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0973	n/a	87	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102669 (CHEMBL1288726 | US8541572, 976) Show SMILES CCN1CCN(CC1)c1ccc(O)c(n1)-c1ccc(cc1F)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O |r| Show InChI InChI=1S/C32H31FN6O5/c1-3-37-12-14-38(15-13-37)27-9-8-26(40)28(34-27)23-7-4-20(16-25(23)33)10-11-32(30(42)35-31(43)36-32)19-39-18-21-5-6-22(44-2)17-24(21)29(39)41/h4-9,16-17,40H,3,12-15,18-19H2,1-2H3,(H2,35,36,42,43)/t32-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	0.0988	n/a	39.8	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102863 (US8541572, 2257) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3C)C3(C)NC(=O)NC3=O)C(=O)c2c1 |r| Show InChI InChI=1S/C26H23N5O6/c1-14-10-17(25(2)21(33)27-23(35)29-25)6-4-15(14)8-9-26(22(34)28-24(36)30-26)13-31-12-16-5-7-18(37-3)11-19(16)20(31)32/h4-7,10-11H,12-13H2,1-3H3,(H2,27,29,33,35)(H2,28,30,34,36)/t25?,26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.100	n/a	490	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102844 (US8541572, 926) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C(N=O)N3CCN(CC3)C3CCCCC3)C(=O)c2c1 |r| Show InChI InChI=1S/C32H36N6O5/c1-43-26-12-11-24-20-38(29(39)27(24)19-26)21-32(30(40)33-31(41)34-32)14-13-22-7-9-23(10-8-22)28(35-42)37-17-15-36(16-18-37)25-5-3-2-4-6-25/h7-12,19,25,28H,2-6,15-18,20-21H2,1H3,(H2,33,34,40,41)/t28?,32-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.110	n/a	76	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102873 (US8541572, 2267) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cccnc3)C(=O)c2c1F |r| Show InChI InChI=1S/C20H15FN4O4/c1-29-14-5-4-13-10-25(17(26)15(13)16(14)21)11-20(18(27)23-19(28)24-20)7-6-12-3-2-8-22-9-12/h2-5,8-9H,10-11H2,1H3,(H2,23,24,27,28)/t20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.110	n/a	134	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102747 (US8541572, 1918) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccccc3C=O)C(=O)c2c1 |r| Show InChI InChI=1S/C22H17N3O5/c1-30-17-7-6-15-11-25(19(27)18(15)10-17)13-22(20(28)23-21(29)24-22)9-8-14-4-2-3-5-16(14)12-26/h2-7,10,12H,11,13H2,1H3,(H2,23,24,28,29)/t22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.110	n/a	936	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102681 (US8541572, 988) Show SMILES CCC(=O)Oc1ccc(nc1-c1ccc(cc1)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O)-c1cnn(C)c1 |r| Show InChI InChI=1S/C33H28N6O6/c1-4-28(40)45-27-12-11-26(23-16-34-38(2)17-23)35-29(27)21-7-5-20(6-8-21)13-14-33(31(42)36-32(43)37-33)19-39-18-22-9-10-24(44-3)15-25(22)30(39)41/h5-12,15-17H,4,18-19H2,1-3H3,(H2,36,37,42,43)/t33-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.115	n/a	55.9	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102731 (US8541572, 1902) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)N3C(CCC3=O)C(=O)NC3CC3)C(=O)c2c1 |r| Show InChI InChI=1S/C29H27N5O6/c1-40-21-9-4-18-15-33(26(37)22(18)14-21)16-29(27(38)31-28(39)32-29)13-12-17-2-7-20(8-3-17)34-23(10-11-24(34)35)25(36)30-19-5-6-19/h2-4,7-9,14,19,23H,5-6,10-11,15-16H2,1H3,(H,30,36)(H2,31,32,38,39)/t23?,29-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.120	n/a	127	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102857 (US8541572, 946) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C(N=O)N3CCCCC3)C(=O)c2c1 |r| Show InChI InChI=1S/C27H27N5O5/c1-37-21-10-9-20-16-32(24(33)22(20)15-21)17-27(25(34)28-26(35)29-27)12-11-18-5-7-19(8-6-18)23(30-36)31-13-3-2-4-14-31/h5-10,15,23H,2-4,13-14,16-17H2,1H3,(H2,28,29,34,35)/t23?,27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.120	n/a	154	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102858 (US8541572, 951) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(s3)C(N=O)N3CCN(C)CC3)C(=O)c2c1 |r| Show InChI InChI=1S/C25H26N6O5S/c1-29-9-11-30(12-10-29)21(28-35)20-6-5-18(37-20)7-8-25(23(33)26-24(34)27-25)15-31-14-16-3-4-17(36-2)13-19(16)22(31)32/h3-6,13,21H,9-12,14-15H2,1-2H3,(H2,26,27,33,34)/t21?,25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.120	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102872 (US8541572, 2266) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cccnc3-c3cn[nH]c3)C(=O)c2c1 |r| Show InChI InChI=1S/C23H18N6O4/c1-33-17-5-4-15-12-29(20(30)18(15)9-17)13-23(21(31)27-22(32)28-23)7-6-14-3-2-8-24-19(14)16-10-25-26-11-16/h2-5,8-11H,12-13H2,1H3,(H,25,26)(H2,27,28,31,32)/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.120	n/a	927	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102853 (US8541572, 941) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C(N=O)N3CCOCC3)C(=O)c2c1 |r| Show InChI InChI=1S/C26H25N5O6/c1-36-20-7-6-19-15-31(23(32)21(19)14-20)16-26(24(33)27-25(34)28-26)9-8-17-2-4-18(5-3-17)22(29-35)30-10-12-37-13-11-30/h2-7,14,22H,10-13,15-16H2,1H3,(H2,27,28,33,34)/t22?,26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.130	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102730 (US8541572, 1901) Show SMILES CCN1CCN(CC1)C(=O)C1CCC(=O)N1c1ccc(cc1)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O |r| Show InChI InChI=1S/C32H34N6O6/c1-3-35-14-16-36(17-15-35)29(41)26-10-11-27(39)38(26)23-7-4-21(5-8-23)12-13-32(30(42)33-31(43)34-32)20-37-19-22-6-9-24(44-2)18-25(22)28(37)40/h4-9,18,26H,3,10-11,14-17,19-20H2,1-2H3,(H2,33,34,42,43)/t26?,32-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.130	n/a	113	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102846 (US8541572, 928) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C(N=O)N3CCN(CC3)c3ccccc3)C(=O)c2c1 |r| Show InChI InChI=1S/C32H30N6O5/c1-43-26-12-11-24-20-38(29(39)27(24)19-26)21-32(30(40)33-31(41)34-32)14-13-22-7-9-23(10-8-22)28(35-42)37-17-15-36(16-18-37)25-5-3-2-4-6-25/h2-12,19,28H,15-18,20-21H2,1H3,(H2,33,34,40,41)/t28?,32-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.150	n/a	278	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102789 (US8541572, 2220) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cc(ccc3C)C(N)=O)C(=O)c2c1 |r| Show InChI InChI=1S/C23H20N4O5/c1-13-3-4-15(19(24)28)9-14(13)7-8-23(21(30)25-22(31)26-23)12-27-11-16-5-6-17(32-2)10-18(16)20(27)29/h3-6,9-10H,11-12H2,1-2H3,(H2,24,28)(H2,25,26,30,31)/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.150	n/a	417	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102800 (US8541572, 2233) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cncc(c3)-c3csc(N)n3)C(=O)c2c1 |r| Show InChI InChI=1S/C23H18N6O4S/c1-33-16-3-2-14-10-29(19(30)17(14)7-16)12-23(20(31)27-22(32)28-23)5-4-13-6-15(9-25-8-13)18-11-34-21(24)26-18/h2-3,6-9,11H,10,12H2,1H3,(H2,24,26)(H2,27,28,31,32)/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.150	n/a	811	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102834 (US8541572, 911) Show SMILES CCN1CCN(CC1)C(N=O)c1ccc(cc1)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O |r| Show InChI InChI=1S/C28H30N6O5/c1-3-32-12-14-33(15-13-32)24(31-38)20-6-4-19(5-7-20)10-11-28(26(36)29-27(37)30-28)18-34-17-21-8-9-22(39-2)16-23(21)25(34)35/h4-9,16,24H,3,12-15,17-18H2,1-2H3,(H2,29,30,36,37)/t24?,28-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.160	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102835 (US8541572, 912) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C(N=O)N3CCSCC3)C(=O)c2c1 |r| Show InChI InChI=1S/C26H25N5O5S/c1-36-20-7-6-19-15-31(23(32)21(19)14-20)16-26(24(33)27-25(34)28-26)9-8-17-2-4-18(5-3-17)22(29-35)30-10-12-37-13-11-30/h2-7,14,22H,10-13,15-16H2,1H3,(H2,27,28,33,34)/t22?,26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.160	n/a	153	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102784 (US8541572, 2215) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C3(CN)NC(=O)NC3=O)C(=O)c2c1 |r| Show InChI InChI=1S/C25H22N6O6/c1-37-17-7-4-15-11-31(19(32)18(15)10-17)13-24(20(33)27-22(35)29-24)9-8-14-2-5-16(6-3-14)25(12-26)21(34)28-23(36)30-25/h2-7,10H,11-13,26H2,1H3,(H2,27,29,33,35)(H2,28,30,34,36)/t24-,25?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.160	n/a	229	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102819 (US8541572, 2252) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C(O)(O)C(F)(F)F)C(=O)c2c1 |r| Show InChI InChI=1S/C23H18F3N3O6/c1-35-16-7-4-14-11-29(18(30)17(14)10-16)12-21(19(31)27-20(32)28-21)9-8-13-2-5-15(6-3-13)22(33,34)23(24,25)26/h2-7,10,33-34H,11-12H2,1H3,(H2,27,28,31,32)/t21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.160	n/a	258	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102738 (US8541572, 1909) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(NC(=O)C4CCN(C)CC4)cc3)C(=O)c2c1 |r| Show InChI InChI=1S/C28H29N5O5/c1-32-13-10-19(11-14-32)24(34)29-21-6-3-18(4-7-21)9-12-28(26(36)30-27(37)31-28)17-33-16-20-5-8-22(38-2)15-23(20)25(33)35/h3-8,15,19H,10-11,13-14,16-17H2,1-2H3,(H,29,34)(H2,30,31,36,37)/t28-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.170	n/a	78	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102856 (US8541572, 945) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C(N=O)N3CCC(=O)CC3)C(=O)c2c1 |r| Show InChI InChI=1S/C27H25N5O6/c1-38-21-7-6-19-15-32(24(34)22(19)14-21)16-27(25(35)28-26(36)29-27)11-8-17-2-4-18(5-3-17)23(30-37)31-12-9-20(33)10-13-31/h2-7,14,23H,9-10,12-13,15-16H2,1H3,(H2,28,29,35,36)/t23?,27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.170	n/a	86	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102806 (US8541572, 2239) Show SMILES CCN1CCN(CC1)c1n[nH]c2cc(ccc12)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O |r| Show InChI InChI=1S/C28H29N7O4/c1-3-33-10-12-34(13-11-33)24-21-7-4-18(14-23(21)31-32-24)8-9-28(26(37)29-27(38)30-28)17-35-16-19-5-6-20(39-2)15-22(19)25(35)36/h4-7,14-15H,3,10-13,16-17H2,1-2H3,(H,31,32)(H2,29,30,37,38)/t28-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.170	n/a	188	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102829 (US8541572, 906) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C3(NC(=O)NC3=O)C3CCC3)C(=O)c2c1 |r| Show InChI InChI=1S/C28H25N5O6/c1-39-20-10-7-17-14-33(22(34)21(17)13-20)15-27(23(35)29-25(37)31-27)12-11-16-5-8-19(9-6-16)28(18-3-2-4-18)24(36)30-26(38)32-28/h5-10,13,18H,2-4,14-15H2,1H3,(H2,29,31,35,37)(H2,30,32,36,38)/t27-,28?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.170	n/a	382	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102720 (US8541572, 1311) Show SMILES CCN1CCN(C(N=O)c2ccc(cc2F)C#C[C@]2(CN3Cc4ccc(OC)c(F)c4C3=O)NC(=O)NC2=O)[C@@H](C)C1 |r| Show InChI InChI=1S/C29H30F2N6O5/c1-4-35-11-12-37(17(2)14-35)25(34-41)20-7-5-18(13-21(20)30)9-10-29(27(39)32-28(40)33-29)16-36-15-19-6-8-22(42-3)24(31)23(19)26(36)38/h5-8,13,17,25H,4,11-12,14-16H2,1-3H3,(H2,32,33,39,40)/t17-,25?,29+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.180	n/a	69	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102736 (US8541572, 1907) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cncc(NC(=O)C4CCN(C)CC4)c3)C(=O)c2c1F |r| Show InChI InChI=1S/C27H27FN6O5/c1-33-9-6-17(7-10-33)23(35)30-19-11-16(12-29-13-19)5-8-27(25(37)31-26(38)32-27)15-34-14-18-3-4-20(39-2)22(28)21(18)24(34)36/h3-4,11-13,17H,6-7,9-10,14-15H2,1-2H3,(H,30,35)(H2,31,32,37,38)/t27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.180	n/a	86	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102861 (US8541572, 954) Show SMILES CCN1CCN(CC1)C(N=O)c1ccc(cn1)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O |r| Show InChI InChI=1S/C27H29N7O5/c1-3-32-10-12-33(13-11-32)23(31-38)22-7-4-18(15-28-22)8-9-27(25(36)29-26(37)30-27)17-34-16-19-5-6-20(39-2)14-21(19)24(34)35/h4-7,14-15,23H,3,10-13,16-17H2,1-2H3,(H2,29,30,36,37)/t23?,27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.180	n/a	87	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102839 (US8541572, 916) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cccc(c3)C(N=O)N3CCOCC3)C(=O)c2c1 |r| Show InChI InChI=1S/C26H25N5O6/c1-36-20-6-5-19-15-31(23(32)21(19)14-20)16-26(24(33)27-25(34)28-26)8-7-17-3-2-4-18(13-17)22(29-35)30-9-11-37-12-10-30/h2-6,13-14,22H,9-12,15-16H2,1H3,(H2,27,28,33,34)/t22?,26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.180	n/a	274	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102832 (US8541572, 909) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc4oc(cc4c3)C3(C)NC(=O)NC3=O)C(=O)c2c1 |r| Show InChI InChI=1S/C27H21N5O7/c1-26(22(34)28-24(36)30-26)20-10-16-9-14(3-6-19(16)39-20)7-8-27(23(35)29-25(37)31-27)13-32-12-15-4-5-17(38-2)11-18(15)21(32)33/h3-6,9-11H,12-13H2,1-2H3,(H2,28,30,34,36)(H2,29,31,35,37)/t26?,27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.180	n/a	292	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102718 (US8541572, 1309) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(C(N=O)N4CCNC[C@@H]4C)c(F)c3)C(=O)c2c1F |r| Show InChI InChI=1S/C27H26F2N6O5/c1-15-12-30-9-10-35(15)23(33-39)18-5-3-16(11-19(18)28)7-8-27(25(37)31-26(38)32-27)14-34-13-17-4-6-20(40-2)22(29)21(17)24(34)36/h3-6,11,15,23,30H,9-10,12-14H2,1-2H3,(H2,31,32,37,38)/t15-,23?,27+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.190	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102849 (US8541572, 931) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C(=NO)N3CCCN(CC3)C(C)C)C(=O)c2c1 |r,w:25.27| Show InChI InChI=1S/C30H34N6O5/c1-20(2)34-13-4-14-35(16-15-34)26(33-40)22-7-5-21(6-8-22)11-12-30(28(38)31-29(39)32-30)19-36-18-23-9-10-24(41-3)17-25(23)27(36)37/h5-10,17,20,40H,4,13-16,18-19H2,1-3H3,(H2,31,32,38,39)/t30-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.190	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM102715 (US8541572, 1306) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(Nc4c(NCCN5CCOCC5)c(=O)c4=O)cc3)C(=O)c2c1 |r| Show InChI InChI=1S/C31H30N6O7/c1-43-22-7-4-20-17-37(28(40)23(20)16-22)18-31(29(41)34-30(42)35-31)9-8-19-2-5-21(6-3-19)33-25-24(26(38)27(25)39)32-10-11-36-12-14-44-15-13-36/h2-7,16,32-33H,10-15,17-18H2,1H3,(H2,34,35,41,42)/t31-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.190	n/a	169	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibition assay using TNF-alpha.				US Patent US8541572 (2013) BindingDB Entry DOI: 10.7270/Q2QC024J
					More data for this Ligand-Target Pair

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