Compile Data Set for Download or QSAR

Found 40 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 1470   

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))	BDBM324755 (2-(4-(2-Hydroxypropan-2-yl)phenyl)-8-(2-(trifluoro...) Show SMILES CC(C)(O)c1ccc(cc1)-c1ccc2nc3C(O)CC(c4ccccc4C(F)(F)F)n3c2n1 |w:19.20,16.17| Show InChI InChI=1S/C25H22F3N3O2/c1-24(2,33)15-9-7-14(8-10-15)18-11-12-19-22(29-18)31-20(13-21(32)23(31)30-19)16-5-3-4-6-17(16)25(26,27)28/h3-12,20-21,32-33H,13H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324756 (US10189840, Example 2) Show SMILES CC(C)(O)c1ccc(cc1)-c1ccc2nc3C(O)CC(c4ccccc4OC(F)F)n3c2n1 |w:19.20,16.17| Show InChI InChI=1S/C25H23F2N3O3/c1-25(2,32)15-9-7-14(8-10-15)17-11-12-18-22(28-17)30-19(13-20(31)23(30)29-18)16-5-3-4-6-21(16)33-24(26)27/h3-12,19-20,24,31-32H,13H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324791 (US10189840, Example 37) Show SMILES Cc1ccc(C)c(c1)C1CCc2nc3ccc(nc3n12)-c1ccc(cc1)C(C)(C)O Show InChI InChI=1S/C26H27N3O/c1-16-5-6-17(2)20(15-16)23-13-14-24-27-22-12-11-21(28-25(22)29(23)24)18-7-9-19(10-8-18)26(3,4)30/h5-12,15,23,30H,13-14H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324790 ((R)-2-(5-(8-(2,5-Dimethylphenyl)-7,8-dihydro-6H-py...) Show SMILES Cc1ccc(c(c1)C1CCc2nc3ccc(nc3n12)-c1cnc(nc1)C(C)(C)O)C(F)(F)F Show InChI InChI=1S/C24H22F3N5O/c1-13-4-5-16(24(25,26)27)15(10-13)19-8-9-20-30-18-7-6-17(31-21(18)32(19)20)14-11-28-22(29-12-14)23(2,3)33/h4-7,10-12,19,33H,8-9H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324788 (US10189840, Example 34) Show SMILES CC(C)(O)c1ccc(cc1)-c1ccc2nc3CCC(c4cc(F)ccc4C(F)(F)F)n3c2n1 |w:18.19| Show InChI InChI=1S/C25H21F4N3O/c1-24(2,33)15-5-3-14(4-6-15)19-9-10-20-23(31-19)32-21(11-12-22(32)30-20)17-13-16(26)7-8-18(17)25(27,28)29/h3-10,13,21,33H,11-12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324787 (US10189840, Example 33) Show SMILES CC(C)(O)c1ccc(cc1)-c1ccc2nc3CCC(c4ccccc4C4CC4)n3c2n1 |w:18.19| Show InChI InChI=1S/C27H27N3O/c1-27(2,31)19-11-9-18(10-12-19)22-13-14-23-26(29-22)30-24(15-16-25(30)28-23)21-6-4-3-5-20(21)17-7-8-17/h3-6,9-14,17,24,31H,7-8,15-16H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324786 (US10189840, Example 32) Show SMILES CC(C)(O)c1ccc(cc1)-c1ccc2nc3CCC(c4c(F)cccc4C(F)(F)F)n3c2n1 |w:18.19| Show InChI InChI=1S/C25H21F4N3O/c1-24(2,33)15-8-6-14(7-9-15)18-10-11-19-23(31-18)32-20(12-13-21(32)30-19)22-16(25(27,28)29)4-3-5-17(22)26/h3-11,20,33H,12-13H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324785 (US10189840, Example 31) Show SMILES COc1ccccc1C1CCc2nc3ccc(nc3n12)-c1ccc(cc1)C(C)(C)O |w:8.8| Show InChI InChI=1S/C25H25N3O2/c1-25(2,29)17-10-8-16(9-11-17)19-12-13-20-24(27-19)28-21(14-15-23(28)26-20)18-6-4-5-7-22(18)30-3/h4-13,21,29H,14-15H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324782 (US10189840, Example 28) Show SMILES FC(F)Oc1ccccc1C1CCc2nc3ccc(nc3n12)-c1cnc(nc1)N1CCOCC1 |w:10.10| Show InChI InChI=1S/C24H22F2N6O2/c25-23(26)34-20-4-2-1-3-16(20)19-7-8-21-29-18-6-5-17(30-22(18)32(19)21)15-13-27-24(28-14-15)31-9-11-33-12-10-31/h1-6,13-14,19,23H,7-12H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324781 (US10189840, Example 27) Show SMILES CC(C)(O)c1ncc(cn1)-c1ccc2nc3CCC(c4ccccc4OC(F)F)n3c2n1 |w:18.19| Show InChI InChI=1S/C23H21F2N5O2/c1-23(2,31)21-26-11-13(12-27-21)15-7-8-16-20(29-15)30-17(9-10-19(30)28-16)14-5-3-4-6-18(14)32-22(24)25/h3-8,11-12,17,22,31H,9-10H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324780 (US10189840, Example 26) Show SMILES CC(C)(O)c1ccc(cc1)-c1ccc2nc3CCC(c4ccccc4OC(F)F)n3c2n1 |w:18.19| Show InChI InChI=1S/C25H23F2N3O2/c1-25(2,31)16-9-7-15(8-10-16)18-11-12-19-23(29-18)30-20(13-14-22(30)28-19)17-5-3-4-6-21(17)32-24(26)27/h3-12,20,24,31H,13-14H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324779 (2-(4-(8-(2-(Trifluoromethyl)phenyl)-7,8-dihydro-6H...) Show SMILES CC(C)(O)c1ccc(cc1)-c1ccc2nc3CCC(c4ccccc4C(F)(F)F)n3c2n1 |w:18.19| Show InChI InChI=1S/C25H22F3N3O/c1-24(2,32)16-9-7-15(8-10-16)19-11-12-20-23(30-19)31-21(13-14-22(31)29-20)17-5-3-4-6-18(17)25(26,27)28/h3-12,21,32H,13-14H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324778 (US10189840, Example 24) Show SMILES CC(C)(O)c1ccc(cc1)-c1ccc2nc3C(F)CC(c4cc(F)ccc4C(F)(F)F)n3c2n1 |w:19.20,16.17| Show InChI InChI=1S/C25H20F5N3O/c1-24(2,34)14-5-3-13(4-6-14)19-9-10-20-23(31-19)33-21(12-18(27)22(33)32-20)16-11-15(26)7-8-17(16)25(28,29)30/h3-11,18,21,34H,12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324757 (US10189840, Example 3) Show SMILES CC(C)(O)c1ccc(cc1)-c1ccc2nc3C(O)CC(c4c(F)cccc4C(F)(F)F)n3c2n1 |w:19.20,16.17| Show InChI InChI=1S/C25H21F4N3O2/c1-24(2,34)14-8-6-13(7-9-14)17-10-11-18-22(30-17)32-19(12-20(33)23(32)31-18)21-15(25(27,28)29)4-3-5-16(21)26/h3-11,19-20,33-34H,12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324758 (US10189840, Example 4) Show SMILES Cc1ccc(C)c(c1)C1CC(O)c2nc3ccc(nc3n12)-c1ccc(cc1)C(C)(C)O |w:8.8,10.11| Show InChI InChI=1S/C26H27N3O2/c1-15-5-6-16(2)19(13-15)22-14-23(30)25-28-21-12-11-20(27-24(21)29(22)25)17-7-9-18(10-8-17)26(3,4)31/h5-13,22-23,30-31H,14H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324759 (US10189840, Example 5) Show SMILES Cc1ccc(C)c(c1)C1CC(O)c2nc3ccc(nc3n12)-c1cnc(nc1)C(C)(C)O |w:8.8,10.11| Show InChI InChI=1S/C24H25N5O2/c1-13-5-6-14(2)16(9-13)19-10-20(30)22-28-18-8-7-17(27-21(18)29(19)22)15-11-25-23(26-12-15)24(3,4)31/h5-9,11-12,19-20,30-31H,10H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324760 (US10189840, Example 6) Show SMILES Cc1ccc(C)c(c1)C1CC(O)c2nc3ccc(nc3n12)-c1cnc(nc1)N1CCOCC1 |w:8.8,10.11| Show InChI InChI=1S/C25H26N6O2/c1-15-3-4-16(2)18(11-15)21-12-22(32)24-29-20-6-5-19(28-23(20)31(21)24)17-13-26-25(27-14-17)30-7-9-33-10-8-30/h3-6,11,13-14,21-22,32H,7-10,12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324763 (US10189840, Example 9) Show SMILES CC(C)(O)c1ccc(cc1)-c1ccc2nc3C(O)CC(c4ccccc4C4CC4)n3c2n1 |w:19.20,16.17| Show InChI InChI=1S/C27H27N3O2/c1-27(2,32)18-11-9-17(10-12-18)21-13-14-22-25(28-21)30-23(15-24(31)26(30)29-22)20-6-4-3-5-19(20)16-7-8-16/h3-6,9-14,16,23-24,31-32H,7-8,15H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324764 (US10189840, Example 10) Show SMILES OC1CC(c2ccccc2OC(F)F)n2c1nc1ccc(nc21)-c1cnc(nc1)N1CCOCC1 |w:3.3,1.0| Show InChI InChI=1S/C24H22F2N6O3/c25-23(26)35-20-4-2-1-3-15(20)18-11-19(33)22-30-17-6-5-16(29-21(17)32(18)22)14-12-27-24(28-13-14)31-7-9-34-10-8-31/h1-6,12-13,18-19,23,33H,7-11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324765 (US10189840, Example 11) Show SMILES CC(C)(O)c1ncc(cn1)-c1ccc2nc3C(O)CC(c4ccccc4OC(F)F)n3c2n1 |w:19.20,16.17| Show InChI InChI=1S/C23H21F2N5O3/c1-23(2,32)21-26-10-12(11-27-21)14-7-8-15-19(28-14)30-16(9-17(31)20(30)29-15)13-5-3-4-6-18(13)33-22(24)25/h3-8,10-11,16-17,22,31-32H,9H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324767 (US10189840, Example 13) Show SMILES CC(C)(O)c1ccc(cc1)-c1ccc2nc3C(O)CC(c4cc(F)ccc4C(F)(F)F)n3c2n1 |w:19.20,16.17| Show InChI InChI=1S/C25H21F4N3O2/c1-24(2,34)14-5-3-13(4-6-14)18-9-10-19-22(30-18)32-20(12-21(33)23(32)31-19)16-11-15(26)7-8-17(16)25(27,28)29/h3-11,20-21,33-34H,12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324769 (US10189840, Example 15) Show SMILES CC(C)(O)c1ccc(cc1)-c1ccc2nc3C(F)CC(c4ccccc4OC(F)F)n3c2n1 |w:19.20,16.17| Show InChI InChI=1S/C25H22F3N3O2/c1-25(2,32)15-9-7-14(8-10-15)18-11-12-19-23(29-18)31-20(13-17(26)22(31)30-19)16-5-3-4-6-21(16)33-24(27)28/h3-12,17,20,24,32H,13H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324770 (US10189840, Example 16) Show SMILES CC(C)(O)c1ncc(cn1)-c1ccc2nc3C(F)CC(c4ccccc4OC(F)F)n3c2n1 |w:19.20,16.17| Show InChI InChI=1S/C23H20F3N5O2/c1-23(2,32)21-27-10-12(11-28-21)15-7-8-16-20(29-15)31-17(9-14(24)19(31)30-16)13-5-3-4-6-18(13)33-22(25)26/h3-8,10-11,14,17,22,32H,9H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324771 (US10189840, Example 17) Show SMILES FC(F)Oc1ccccc1C1CC(F)c2nc3ccc(nc3n12)-c1cnc(nc1)N1CCOCC1 |w:10.10,12.13| Show InChI InChI=1S/C24H21F3N6O2/c25-16-11-19(15-3-1-2-4-20(15)35-23(26)27)33-21(16)31-18-6-5-17(30-22(18)33)14-12-28-24(29-13-14)32-7-9-34-10-8-32/h1-6,12-13,16,19,23H,7-11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324774 (US10189840, Example 20) Show SMILES Cc1ccc(C)c(c1)C1CC(F)c2nc3ccc(nc3n12)-c1cnc(nc1)C(C)(C)O |w:8.8,10.11| Show InChI InChI=1S/C24H24FN5O/c1-13-5-6-14(2)16(9-13)20-10-17(25)21-29-19-8-7-18(28-22(19)30(20)21)15-11-26-23(27-12-15)24(3,4)31/h5-9,11-12,17,20,31H,10H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324775 (US10189840, Example 21) Show SMILES CC(C)(O)c1ccc(cc1)-c1ccc2nc3C(F)CC(c4ccccc4C4CC4)n3c2n1 |w:19.20,16.17| Show InChI InChI=1S/C27H26FN3O/c1-27(2,32)18-11-9-17(10-12-18)22-13-14-23-26(29-22)31-24(15-21(28)25(31)30-23)20-6-4-3-5-19(20)16-7-8-16/h3-6,9-14,16,21,24,32H,7-8,15H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324776 (US10189840, Example 22) Show SMILES CC(C)(O)c1ccc(cc1)-c1ccc2nc3C(F)CC(c4ccccc4OC(F)(F)F)n3c2n1 |w:19.20,16.17| Show InChI InChI=1S/C25H21F4N3O2/c1-24(2,33)15-9-7-14(8-10-15)18-11-12-19-23(30-18)32-20(13-17(26)22(32)31-19)16-5-3-4-6-21(16)34-25(27,28)29/h3-12,17,20,33H,13H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324777 (US10189840, Example 23) Show SMILES CC(C)(O)c1ccc(cc1)-c1ccc2nc3C(F)CC(c4c(F)cccc4C(F)(F)F)n3c2n1 |w:19.20,16.17| Show InChI InChI=1S/C25H20F5N3O/c1-24(2,34)14-8-6-13(7-9-14)18-10-11-19-23(31-18)33-20(12-17(27)22(33)32-19)21-15(25(28,29)30)4-3-5-16(21)26/h3-11,17,20,34H,12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324793 (US10189840, Example 39) Show SMILES Cc1ccc(C)c(c1)C1CCc2nc3ccc(nc3n12)-c1ccc(CO)nc1 Show InChI InChI=1S/C23H22N4O/c1-14-3-4-15(2)18(11-14)21-9-10-22-25-20-8-7-19(26-23(20)27(21)22)16-5-6-17(13-28)24-12-16/h3-8,11-12,21,28H,9-10,13H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324766 (US10189840, Example 12) Show SMILES COc1ccccc1C1CC(O)c2nc3ccc(nc3n12)-c1ccc(cc1)C(C)(C)O |w:8.8,10.11| Show InChI InChI=1S/C25H25N3O3/c1-25(2,30)16-10-8-15(9-11-16)18-12-13-19-23(26-18)28-20(14-21(29)24(28)27-19)17-6-4-5-7-22(17)31-3/h4-13,20-21,29-30H,14H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324784 (US10189840, Example 30) Show SMILES Cn1cc(cn1)-c1ccc2nc3CCC(c4ccccc4OC(F)F)n3c2n1 |w:14.15| Show InChI InChI=1S/C20H17F2N5O/c1-26-11-12(10-23-26)14-6-7-15-19(25-14)27-16(8-9-18(27)24-15)13-4-2-3-5-17(13)28-20(21)22/h2-7,10-11,16,20H,8-9H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324773 (US10189840, Example 19) Show SMILES Cn1cc(cn1)-c1ccc2nc3C(F)CC(c4ccccc4OC(F)F)n3c2n1 |w:15.16,12.13| Show InChI InChI=1S/C20H16F3N5O/c1-27-10-11(9-24-27)14-6-7-15-19(25-14)28-16(8-13(21)18(28)26-15)12-4-2-3-5-17(12)29-20(22)23/h2-7,9-10,13,16,20H,8H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324772 (US10189840, Example 18) Show SMILES OCc1ccc(cn1)-c1ccc2nc3C(F)CC(c4ccccc4OC(F)F)n3c2n1 |w:17.18,14.15| Show InChI InChI=1S/C22H17F3N4O2/c23-15-9-18(14-3-1-2-4-19(14)31-22(24)25)29-20(15)28-17-8-7-16(27-21(17)29)12-5-6-13(11-30)26-10-12/h1-8,10,15,18,22,30H,9,11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324794 (US10189840, Example 40) Show SMILES Cc1ccc(C)c(c1)C1CCc2nc3ccc(nc3n12)-c1cnn(C)c1 Show InChI InChI=1S/C21H21N5/c1-13-4-5-14(2)16(10-13)19-8-9-20-23-18-7-6-17(24-21(18)26(19)20)15-11-22-25(3)12-15/h4-7,10-12,19H,8-9H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324761 (US10189840, Example 7) Show SMILES Cc1ccc(cc1C1CC(O)c2nc3ccc(nc3n12)-c1ccc(cc1)C(C)(C)O)C(F)(F)F |w:7.7,9.10| Show InChI InChI=1S/C26H24F3N3O2/c1-14-4-7-17(26(27,28)29)12-18(14)21-13-22(33)24-31-20-11-10-19(30-23(20)32(21)24)15-5-8-16(9-6-15)25(2,3)34/h4-12,21-22,33-34H,13H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324783 (US10189840, Example 29) Show SMILES OCc1ccc(cn1)-c1ccc2nc3CCC(c4ccccc4OC(F)F)n3c2n1 |w:16.17| Show InChI InChI=1S/C22H18F2N4O2/c23-22(24)30-19-4-2-1-3-15(19)18-9-10-20-26-17-8-7-16(27-21(17)28(18)20)13-5-6-14(12-29)25-11-13/h1-8,11,18,22,29H,9-10,12H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324792 (US10189840, Example 38) Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1ccc2nc3CCC(c4cc(C)ccc4C)n3c2n1 Show InChI InChI=1S/C28H31N5/c1-19-4-5-20(2)23(18-19)26-12-13-27-29-25-11-10-24(30-28(25)33(26)27)21-6-8-22(9-7-21)32-16-14-31(3)15-17-32/h4-11,18,26H,12-17H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324789 (US10189840, Example 35) Show SMILES COc1ccccc1C1CCc2nc3ccc(nc3n12)-c1cnc(nc1)N1CCN(CC(O)=O)CC1 |w:8.8| Show InChI InChI=1S/C26H27N7O3/c1-36-22-5-3-2-4-18(22)21-8-9-23-29-20-7-6-19(30-25(20)33(21)23)17-14-27-26(28-15-17)32-12-10-31(11-13-32)16-24(34)35/h2-7,14-15,21H,8-13,16H2,1H3,(H,34,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324768 (2-(4-(6-Fluoro-8-(2-(trifluoromethyl)phenyl)-7,8-d...) Show SMILES CC(C)(O)c1ccc(cc1)-c1ccc2nc3C(F)CC(c4ccccc4C(F)(F)F)n3c2n1 |w:16.17,19.20| Show InChI InChI=1S/C25H21F4N3O/c1-24(2,33)15-9-7-14(8-10-15)19-11-12-20-23(30-19)32-21(13-18(26)22(32)31-20)16-5-3-4-6-17(16)25(27,28)29/h3-12,18,21,33H,13H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM324762 (US10189840, Example 8) Show SMILES CC(C)(O)c1ccc(cc1)-c1ccc2nc3C(O)CC(c4cc(ccc4C(F)(F)F)C(F)(F)F)n3c2n1 |w:19.20,16.17| Show InChI InChI=1S/C26H21F6N3O2/c1-24(2,37)14-5-3-13(4-6-14)18-9-10-19-22(33-18)35-20(12-21(36)23(35)34-19)16-11-15(25(27,28)29)7-8-17(16)26(30,31)32/h3-11,20-21,36-37H,12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Test compounds serially diluted in DMSO were plated in an assay plate (Labcyte, Cat. #LP-0200) at final concentrations ranging from 0.004 μM to ...				US Patent US10189840 (2019) BindingDB Entry DOI: 10.7270/Q26H4KHX
					More data for this Ligand-Target Pair