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Patent code US10335392

Compile Data Set for Download or QSAR
Found 43 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403395
PNG
(2-(5-((1aR,8R,8aS)-8-(2-(difluoromethoxy)phenyl)-4...)
Show SMILES CC(C)(O)c1ncc(cn1)-c1cc2n3[C@H]([C@H]4C[C@H]4c3nc2cc1F)c1ccccc1OC(F)F
Show InChI InChI=1S/C25H21F3N4O2/c1-25(2,33)23-29-10-12(11-30-23)14-8-19-18(9-17(14)26)31-22-16-7-15(16)21(32(19)22)13-5-3-4-6-20(13)34-24(27)28/h3-6,8-11,15-16,21,24,33H,7H2,1-2H3/t15-,16+,21-/m0/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403397
PNG
(US10335392, Example 4)
Show SMILES CN1CCN(CC1)c1ncc(cn1)-c1cc2n3[C@H]([C@H]4C[C@H]4c3nc2cc1F)c1ccccc1OC(F)F
Show InChI InChI=1S/C27H25F3N6O/c1-34-6-8-35(9-7-34)27-31-13-15(14-32-27)17-11-22-21(12-20(17)28)33-25-19-10-18(19)24(36(22)25)16-4-2-3-5-23(16)37-26(29)30/h2-5,11-14,18-19,24,26H,6-10H2,1H3/t18-,19+,24-/m0/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403413
PNG
(US10335392, Example 20 | US10335392, Example 21 | ...)
Show SMILES CC(C)(O)c1ncc(cn1)-c1cc2n3[C@H]([C@@H]4C[C@@H]4c3nc2cc1F)c1ccccc1OC(F)F
Show InChI InChI=1S/C25H21F3N4O2/c1-25(2,33)23-29-10-12(11-30-23)14-8-19-18(9-17(14)26)31-22-16-7-15(16)21(32(19)22)13-5-3-4-6-20(13)34-24(27)28/h3-6,8-11,15-16,21,24,33H,7H2,1-2H3/t15-,16+,21+/m1/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403396
PNG
(2-(5-((1aS,8S,8aR)-8-(2-(difluoromethoxy)phenyl)-4...)
Show SMILES CC(C)(O)c1ncc(cn1)-c1cc2n3[C@@H]([C@@H]4C[C@@H]4c3nc2cc1F)c1ccccc1OC(F)F
Show InChI InChI=1S/C25H21F3N4O2/c1-25(2,33)23-29-10-12(11-30-23)14-8-19-18(9-17(14)26)31-22-16-7-15(16)21(32(19)22)13-5-3-4-6-20(13)34-24(27)28/h3-6,8-11,15-16,21,24,33H,7H2,1-2H3/t15-,16+,21-/m1/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403394
PNG
(US10335392, Example 1 | rac-2-(5-((1aR,8R,8aS)-8-(...)
Show SMILES CC(C)(O)c1ncc(cn1)-c1cc2n3C(C4CC4c3nc2cc1F)c1ccccc1OC(F)F
Show InChI InChI=1S/C25H21F3N4O2/c1-25(2,33)23-29-10-12(11-30-23)14-8-19-18(9-17(14)26)31-22-16-7-15(16)21(32(19)22)13-5-3-4-6-20(13)34-24(27)28/h3-6,8-11,15-16,21,24,33H,7H2,1-2H3
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n/an/a<1.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403407
PNG
(US10335392, Example 14)
Show SMILES OC1(COC1)c1ncc(cn1)-c1cc2n3[C@H]([C@H]4C[C@H]4c3nc2cc1F)c1ccccc1OC(F)F
Show InChI InChI=1S/C25H19F3N4O3/c26-17-7-18-19(6-14(17)12-8-29-23(30-9-12)25(33)10-34-11-25)32-21(15-5-16(15)22(32)31-18)13-3-1-2-4-20(13)35-24(27)28/h1-4,6-9,15-16,21,24,33H,5,10-11H2/t15-,16+,21-/m0/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403400
PNG
(US10335392, Example 7)
Show SMILES NC(=O)c1ccc(cn1)-c1cc2n3[C@H]([C@H]4C[C@H]4c3nc2cc1F)c1ccccc1OC(F)F
Show InChI InChI=1S/C24H17F3N4O2/c25-16-9-18-19(8-13(16)11-5-6-17(22(28)32)29-10-11)31-21(14-7-15(14)23(31)30-18)12-3-1-2-4-20(12)33-24(26)27/h1-6,8-10,14-15,21,24H,7H2,(H2,28,32)/t14-,15+,21-/m0/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403426
PNG
(2-(4-(5-((1aS,8R,8aR)-8-(2-(difluoromethoxy)phenyl...)
Show SMILES OC(=O)CN1CCN(CC1)c1ncc(cn1)-c1cc2n3[C@H]([C@@H]4C[C@@H]4c3nc2cc1F)c1ccccc1OC(F)F
Show InChI InChI=1S/C28H25F3N6O3/c29-20-11-21-22(10-17(20)15-12-32-28(33-13-15)36-7-5-35(6-8-36)14-24(38)39)37-25(18-9-19(18)26(37)34-21)16-3-1-2-4-23(16)40-27(30)31/h1-4,10-13,18-19,25,27H,5-9,14H2,(H,38,39)/t18-,19+,25+/m1/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403408
PNG
(US10335392, Example 15)
Show SMILES FC(F)Oc1ccccc1[C@H]1[C@H]2C[C@H]2c2nc3cc(F)c(cc3n12)-c1cnc(nc1)N1CCS(=O)(=O)CC1
Show InChI InChI=1S/C26H22F3N5O3S/c27-19-11-20-21(10-16(19)14-12-30-26(31-13-14)33-5-7-38(35,36)8-6-33)34-23(17-9-18(17)24(34)32-20)15-3-1-2-4-22(15)37-25(28)29/h1-4,10-13,17-18,23,25H,5-9H2/t17-,18+,23-/m0/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403406
PNG
(US10335392, Example 13)
Show SMILES CC(C)(O)c1ccc(cn1)-c1cc2n3[C@H]([C@H]4C[C@H]4c3nc2cc1F)c1ccccc1OC(F)F
Show InChI InChI=1S/C26H22F3N3O2/c1-26(2,33)22-8-7-13(12-30-22)15-10-20-19(11-18(15)27)31-24-17-9-16(17)23(32(20)24)14-5-3-4-6-21(14)34-25(28)29/h3-8,10-12,16-17,23,25,33H,9H2,1-2H3/t16-,17+,23-/m0/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403398
PNG
(US10335392, Example 5)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cc2n3[C@H]([C@H]4C[C@H]4c3nc2cc1F)c1ccccc1OC(F)F
Show InChI InChI=1S/C24H18F3N3O3S/c25-18-11-19-20(10-15(18)12-5-7-13(8-6-12)34(28,31)32)30-22(16-9-17(16)23(30)29-19)14-3-1-2-4-21(14)33-24(26)27/h1-8,10-11,16-17,22,24H,9H2,(H2,28,31,32)/t16-,17+,22-/m0/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403413
PNG
(US10335392, Example 20 | US10335392, Example 21 | ...)
Show SMILES CC(C)(O)c1ncc(cn1)-c1cc2n3[C@H]([C@@H]4C[C@@H]4c3nc2cc1F)c1ccccc1OC(F)F
Show InChI InChI=1S/C25H21F3N4O2/c1-25(2,33)23-29-10-12(11-30-23)14-8-19-18(9-17(14)26)31-22-16-7-15(16)21(32(19)22)13-5-3-4-6-20(13)34-24(27)28/h3-6,8-11,15-16,21,24,33H,7H2,1-2H3/t15-,16+,21+/m1/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403411
PNG
(US10335392, Example 18)
Show SMILES CN1CCN(CC1)c1ncc(cn1)-c1cc2n3[C@@H]([C@@H]4C[C@@H]4c3nc2cc1F)c1ccccc1OC(F)F
Show InChI InChI=1S/C27H25F3N6O/c1-34-6-8-35(9-7-34)27-31-13-15(14-32-27)17-11-22-21(12-20(17)28)33-25-19-10-18(19)24(36(22)25)16-4-2-3-5-23(16)37-26(29)30/h2-5,11-14,18-19,24,26H,6-10H2,1H3/t18-,19+,24-/m1/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403405
PNG
(US10335392, Example 12)
Show SMILES CC(C)(O)c1ccc(cc1)-c1cc2n3[C@H]([C@H]4C[C@H]4c3nc2cc1F)c1ccccc1OC(F)F
Show InChI InChI=1S/C27H23F3N2O2/c1-27(2,33)15-9-7-14(8-10-15)17-12-22-21(13-20(17)28)31-25-19-11-18(19)24(32(22)25)16-5-3-4-6-23(16)34-26(29)30/h3-10,12-13,18-19,24,26,33H,11H2,1-2H3/t18-,19+,24-/m0/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403415
PNG
(5-((1aS,8R,8aR)-8-(2-(difluoromethoxy)phenyl)-4-fl...)
Show SMILES NC(=O)c1ccc(cn1)-c1cc2n3[C@H]([C@@H]4C[C@@H]4c3nc2cc1F)c1ccccc1OC(F)F
Show InChI InChI=1S/C24H17F3N4O2/c25-16-9-18-19(8-13(16)11-5-6-17(22(28)32)29-10-11)31-21(14-7-15(14)23(31)30-18)12-3-1-2-4-20(12)33-24(26)27/h1-6,8-10,14-15,21,24H,7H2,(H2,28,32)/t14-,15+,21+/m1/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403399
PNG
(US10335392, Example 6)
Show SMILES FC(F)Oc1ccccc1[C@H]1[C@H]2C[C@H]2c2nc3cc(F)c(cc3n12)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C26H22F3N5O2/c27-19-11-20-21(10-16(19)14-12-30-26(31-13-14)33-5-7-35-8-6-33)34-23(17-9-18(17)24(34)32-20)15-3-1-2-4-22(15)36-25(28)29/h1-4,10-13,17-18,23,25H,5-9H2/t17-,18+,23-/m0/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403424
PNG
(4-(5-((1aS,8R,8aR)-8-(2-(difluoromethoxy)phenyl)-4...)
Show SMILES FC(F)Oc1ccccc1[C@H]1[C@@H]2C[C@@H]2c2nc3cc(F)c(cc3n12)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C26H22F3N5O2/c27-19-11-20-21(10-16(19)14-12-30-26(31-13-14)33-5-7-35-8-6-33)34-23(17-9-18(17)24(34)32-20)15-3-1-2-4-22(15)36-25(28)29/h1-4,10-13,17-18,23,25H,5-9H2/t17-,18+,23+/m1/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403402
PNG
(US10335392, Example 9)
Show SMILES FC(F)Oc1ccccc1[C@H]1[C@H]2C[C@H]2c2nc3cc(F)c(cc3n12)-c1cnc(nc1)N1CCNC(=O)C1
Show InChI InChI=1S/C26H21F3N6O2/c27-18-9-19-20(8-15(18)13-10-31-26(32-11-13)34-6-5-30-22(36)12-34)35-23(16-7-17(16)24(35)33-19)14-3-1-2-4-21(14)37-25(28)29/h1-4,8-11,16-17,23,25H,5-7,12H2,(H,30,36)/t16-,17+,23-/m0/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403416
PNG
(US10335392, Example 23 | US10335392, Example 27 | ...)
Show SMILES CC(C)(O)c1ncc(cn1)-c1cc2n3[C@H]([C@@H]4C[C@@H]4c3nc2cc1F)c1ccccc1Oc1ccccc1
Show InChI InChI=1S/C30H25FN4O2/c1-30(2,36)29-32-15-17(16-33-29)20-13-25-24(14-23(20)31)34-28-22-12-21(22)27(35(25)28)19-10-6-7-11-26(19)37-18-8-4-3-5-9-18/h3-11,13-16,21-22,27,36H,12H2,1-2H3/t21-,22+,27+/m1/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403430
PNG
(US10335392, Example 37 | rac-(3aR,10S,10aS)—N...)
Show SMILES CC(C)(C)NC(=O)N1C[C@H]2[C@@H](C1)c1nc3ccc(cc3n1[C@H]2c1ccccc1)-c1ccc(CO)nc1
Show InChI InChI=1S/C29H31N5O2/c1-29(2,3)32-28(36)33-15-22-23(16-33)27-31-24-12-10-19(20-9-11-21(17-35)30-14-20)13-25(24)34(27)26(22)18-7-5-4-6-8-18/h4-14,22-23,26,35H,15-17H2,1-3H3,(H,32,36)/t22-,23+,26-/m0/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403412
PNG
(US10335392, Example 19)
Show SMILES NC(=O)c1ccc(cn1)-c1cc2n3[C@@H]([C@@H]4C[C@@H]4c3nc2cc1F)c1ccccc1OC(F)F
Show InChI InChI=1S/C24H17F3N4O2/c25-16-9-18-19(8-13(16)11-5-6-17(22(28)32)29-10-11)31-21(14-7-15(14)23(31)30-18)12-3-1-2-4-20(12)33-24(26)27/h1-6,8-10,14-15,21,24H,7H2,(H2,28,32)/t14-,15+,21-/m1/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403416
PNG
(US10335392, Example 23 | US10335392, Example 27 | ...)
Show SMILES CC(C)(O)c1ncc(cn1)-c1cc2n3[C@H]([C@@H]4C[C@@H]4c3nc2cc1F)c1ccccc1Oc1ccccc1
Show InChI InChI=1S/C30H25FN4O2/c1-30(2,36)29-32-15-17(16-33-29)20-13-25-24(14-23(20)31)34-28-22-12-21(22)27(35(25)28)19-10-6-7-11-26(19)37-18-8-4-3-5-9-18/h3-11,13-16,21-22,27,36H,12H2,1-2H3/t21-,22+,27+/m1/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403410
PNG
(US10335392, Example 17)
Show SMILES CC(C)(C)OC(=O)N1CCC(=CC1)c1cc2n3[C@H]([C@H]4C[C@H]4c3nc2cc1F)c1ccccc1OC(F)F
Show InChI InChI=1S/C28H28F3N3O3/c1-28(2,3)37-27(35)33-10-8-15(9-11-33)17-13-22-21(14-20(17)29)32-25-19-12-18(19)24(34(22)25)16-6-4-5-7-23(16)36-26(30)31/h4-8,13-14,18-19,24,26H,9-12H2,1-3H3/t18-,19+,24-/m0/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403427
PNG
(2-(5-((1aS,8R,8aR)-4-fluoro-8-(2-(pyridin-4-ylmeth...)
Show SMILES CC(C)(O)c1ncc(cn1)-c1cc2n3[C@H]([C@@H]4C[C@@H]4c3nc2cc1F)c1ccccc1OCc1ccncc1
Show InChI InChI=1S/C30H26FN5O2/c1-30(2,37)29-33-14-18(15-34-29)20-12-25-24(13-23(20)31)35-28-22-11-21(22)27(36(25)28)19-5-3-4-6-26(19)38-16-17-7-9-32-10-8-17/h3-10,12-15,21-22,27,37H,11,16H2,1-2H3/t21-,22+,27+/m1/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403418
PNG
(US10335392, Example 25 | rac-2-(5-((1aR,8S,8aS)-8-...)
Show SMILES CC(C)(O)c1ncc(cn1)-c1cc2n3[C@H]([C@@H]4C[C@@H]4c3nc2cc1F)c1ccccc1OCc1ccccc1
Show InChI InChI=1S/C31H27FN4O2/c1-31(2,37)30-33-15-19(16-34-30)21-13-26-25(14-24(21)32)35-29-23-12-22(23)28(36(26)29)20-10-6-7-11-27(20)38-17-18-8-4-3-5-9-18/h3-11,13-16,22-23,28,37H,12,17H2,1-2H3/t22-,23+,28+/m1/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403403
PNG
(US10335392, Example 10)
Show SMILES FC(F)Oc1ccccc1[C@H]1[C@H]2C[C@H]2c2nc3cc(F)c(cc3n12)-c1ccc(nc1)C#N
Show InChI InChI=1S/C24H15F3N4O/c25-18-9-19-20(8-15(18)12-5-6-13(10-28)29-11-12)31-22(16-7-17(16)23(31)30-19)14-3-1-2-4-21(14)32-24(26)27/h1-6,8-9,11,16-17,22,24H,7H2/t16-,17+,22-/m0/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403409
PNG
(US10335392, Example 16)
Show SMILES CC(C)(O)Cn1cc(cn1)-c1cc2n3[C@H]([C@H]4C[C@H]4c3nc2cc1F)c1ccccc1OC(F)F
Show InChI InChI=1S/C25H23F3N4O2/c1-25(2,33)12-31-11-13(10-29-31)15-8-20-19(9-18(15)26)30-23-17-7-16(17)22(32(20)23)14-5-3-4-6-21(14)34-24(27)28/h3-6,8-11,16-17,22,24,33H,7,12H2,1-2H3/t16-,17+,22-/m0/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403401
PNG
(US10335392, Example 8)
Show SMILES CNC(=O)c1ccc(cn1)-c1cc2n3[C@H]([C@H]4C[C@H]4c3nc2cc1F)c1ccccc1OC(F)F
Show InChI InChI=1S/C25H19F3N4O2/c1-29-24(33)18-7-6-12(11-30-18)14-9-20-19(10-17(14)26)31-23-16-8-15(16)22(32(20)23)13-4-2-3-5-21(13)34-25(27)28/h2-7,9-11,15-16,22,25H,8H2,1H3,(H,29,33)/t15-,16+,22-/m0/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403421
PNG
(2-(5-((1aS,8R,8aR)-4-fluoro-8-(2-phenoxyphenyl)-1,...)
Show SMILES CC(C)(O)c1ncc(cn1)-c1cc2n3[C@@H]([C@@H]4C[C@@H]4c3nc2cc1F)c1ccccc1Oc1ccccc1
Show InChI InChI=1S/C30H25FN4O2/c1-30(2,36)29-32-15-17(16-33-29)20-13-25-24(14-23(20)31)34-28-22-12-21(22)27(35(25)28)19-10-6-7-11-26(19)37-18-8-4-3-5-9-18/h3-11,13-16,21-22,27,36H,12H2,1-2H3/t21-,22+,27-/m1/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403422
PNG
(2-(5-((1aS,8R,8aR)-4-fluoro-8-(2-(2-fluorophenoxy)...)
Show SMILES CC(C)(O)c1ncc(cn1)-c1cc2n3[C@H]([C@@H]4C[C@@H]4c3nc2cc1F)c1ccccc1Oc1ccccc1F
Show InChI InChI=1S/C30H24F2N4O2/c1-30(2,37)29-33-14-16(15-34-29)18-12-24-23(13-22(18)32)35-28-20-11-19(20)27(36(24)28)17-7-3-5-9-25(17)38-26-10-6-4-8-21(26)31/h3-10,12-15,19-20,27,37H,11H2,1-2H3/t19-,20+,27+/m1/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403425
PNG
(4-(5-((1aS,8R,8aR)-8-(2-(difluoromethoxy)phenyl)-4...)
Show SMILES FC(F)Oc1ccccc1[C@@H]1[C@@H]2C[C@@H]2c2nc3cc(F)c(cc3n12)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C26H22F3N5O2/c27-19-11-20-21(10-16(19)14-12-30-26(31-13-14)33-5-7-35-8-6-33)34-23(17-9-18(17)24(34)32-20)15-3-1-2-4-22(15)36-25(28)29/h1-4,10-13,17-18,23,25H,5-9H2/t17-,18+,23-/m1/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403432
PNG
(US10335392, Example 39)
Show SMILES CCNC(=O)N1C[C@H]2[C@@H](C1)c1nc3ccc(cc3n1[C@H]2c1ccccc1)-c1ccc(CO)nc1
Show InChI InChI=1S/C27H27N5O2/c1-2-28-27(34)31-14-21-22(15-31)26-30-23-11-9-18(19-8-10-20(16-33)29-13-19)12-24(23)32(26)25(21)17-6-4-3-5-7-17/h3-13,21-22,25,33H,2,14-16H2,1H3,(H,28,34)/t21-,22+,25-/m0/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403417
PNG
(US10335392, Example 24 | rac-2-(5-((1aR,8R,8aS)-4-...)
Show SMILES CC(C)(O)c1ncc(cn1)-c1cc2n3[C@H]([C@H]4C[C@H]4c3nc2cc1F)c1ccccc1Oc1ccccc1
Show InChI InChI=1S/C30H25FN4O2/c1-30(2,36)29-32-15-17(16-33-29)20-13-25-24(14-23(20)31)34-28-22-12-21(22)27(35(25)28)19-10-6-7-11-26(19)37-18-8-4-3-5-9-18/h3-11,13-16,21-22,27,36H,12H2,1-2H3/t21-,22+,27-/m0/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403419
PNG
(US10335392, Example 26 | rac-2-(5-((1aR,8S,8aS)-8-...)
Show SMILES CC(C)(O)c1ncc(cn1)-c1cc2n3[C@H]([C@H]4C[C@H]4c3nc2cc1F)c1ccccc1OCc1ccccc1
Show InChI InChI=1S/C31H27FN4O2/c1-31(2,37)30-33-15-19(16-34-30)21-13-26-25(14-24(21)32)35-29-23-12-22(23)28(36(26)29)20-10-6-7-11-27(20)38-17-18-8-4-3-5-9-18/h3-11,13-16,22-23,28,37H,12,17H2,1-2H3/t22-,23+,28-/m0/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403431
PNG
(US10335392, Example 38)
Show SMILES CC(=O)N1C[C@H]2[C@@H](C1)c1nc3ccc(cc3n1[C@H]2c1ccccc1)-c1ccc(CO)nc1
Show InChI InChI=1S/C26H24N4O2/c1-16(32)29-13-21-22(14-29)26-28-23-10-8-18(19-7-9-20(15-31)27-12-19)11-24(23)30(26)25(21)17-5-3-2-4-6-17/h2-12,21-22,25,31H,13-15H2,1H3/t21-,22+,25-/m0/s1
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n/an/a 1.75E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403434
PNG
(US10335392, Example 41)
Show SMILES OCc1ccc(cn1)-c1ccc2nc3[C@@H]4CN(C[C@@H]4[C@H](c4ccccc4)n3c2c1)C(=O)c1ccccc1
Show InChI InChI=1S/C31H26N4O2/c36-19-24-13-11-23(16-32-24)22-12-14-27-28(15-22)35-29(20-7-3-1-4-8-20)25-17-34(18-26(25)30(35)33-27)31(37)21-9-5-2-6-10-21/h1-16,25-26,29,36H,17-19H2/t25-,26+,29-/m0/s1
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n/an/a 1.75E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403433
PNG
(US10335392, Example 40)
Show SMILES CC(C)(C)OC(=O)N1C[C@H]2[C@@H](C1)c1nc3ccc(cc3n1[C@H]2c1ccccc1)-c1ccc(CO)nc1
Show InChI InChI=1S/C29H30N4O3/c1-29(2,3)36-28(35)32-15-22-23(16-32)27-31-24-12-10-19(20-9-11-21(17-34)30-14-20)13-25(24)33(27)26(22)18-7-5-4-6-8-18/h4-14,22-23,26,34H,15-17H2,1-3H3/t22-,23+,26-/m0/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403436
PNG
(US10335392, Example 43)
Show SMILES CNC(=O)c1ccc(cn1)-c1ccc2nc3[C@H]4[C@H]([C@@H]4c4ccccc4)[C@H](c4cc(C)ccc4C)n3c2c1
Show InChI InChI=1S/C32H28N4O/c1-18-9-10-19(2)23(15-18)30-28-27(20-7-5-4-6-8-20)29(28)31-35-24-13-11-21(16-26(24)36(30)31)22-12-14-25(34-17-22)32(37)33-3/h4-17,27-30H,1-3H3,(H,33,37)/t27-,28-,29+,30-/m0/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403435
PNG
(US10335392, Example 42)
Show SMILES OCc1ccc(cn1)-c1ccc2nc3[C@@H]4CC=CC[C@@H]4[C@H](c4ccccc4)n3c2c1
Show InChI InChI=1S/C26H23N3O/c30-16-20-12-10-19(15-27-20)18-11-13-23-24(14-18)29-25(17-6-2-1-3-7-17)21-8-4-5-9-22(21)26(29)28-23/h1-7,10-15,21-22,25,30H,8-9,16H2/t21-,22+,25-/m0/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403404
PNG
(US10335392, Example 11 | rac-(1aR,8S,8aS)-5-bromo-...)
Show SMILES FC(F)Oc1ccccc1[C@H]1[C@H]2C[C@H]2c2nc3cc(F)c(Br)cc3n12
Show InChI InChI=1S/C18H12BrF3N2O/c19-11-6-14-13(7-12(11)20)23-17-10-5-9(10)16(24(14)17)8-3-1-2-4-15(8)25-18(21)22/h1-4,6-7,9-10,16,18H,5H2/t9-,10+,16-/m0/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403423
PNG
(2-(5-((1aS,8R,8aR)-4-fluoro-8-(2-(2-fluorophenoxy)...)
Show SMILES CC(C)(O)c1ncc(cn1)-c1cc2n3[C@@H]([C@@H]4C[C@@H]4c3nc2cc1F)c1ccccc1Oc1ccccc1F
Show InChI InChI=1S/C30H24F2N4O2/c1-30(2,37)29-33-14-16(15-34-29)18-12-24-23(13-22(18)32)35-28-20-11-19(20)27(36(24)28)17-7-3-5-9-25(17)38-26-10-6-4-8-21(26)31/h3-10,12-15,19-20,27,37H,11H2,1-2H3/t19-,20+,27-/m1/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403429
PNG
(US10335392, Example 36)
Show SMILES OCc1ccc(cn1)-c1ccc2nc3[C@@H]4CNC[C@@H]4[C@H](c4ccccc4)n3c2c1
Show InChI InChI=1S/C24H22N4O/c29-14-18-8-6-17(11-26-18)16-7-9-21-22(10-16)28-23(15-4-2-1-3-5-15)19-12-25-13-20(19)24(28)27-21/h1-11,19-20,23,25,29H,12-14H2/t19-,20+,23-/m0/s1
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n/an/a 1.75E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))		BDBM403428
PNG
(2-(5-((1aS,8R,8aR)-4-fluoro-8-(2-(pyridin-4-ylmeth...)
Show SMILES CC(C)(O)c1ncc(cn1)-c1cc2n3[C@@H]([C@@H]4C[C@@H]4c3nc2cc1F)c1ccccc1OCc1ccncc1
Show InChI InChI=1S/C30H26FN5O2/c1-30(2,37)29-33-14-18(15-34-29)20-12-25-24(13-23(20)31)35-28-22-11-21(22)27(36(25)28)19-5-3-4-6-26(19)38-16-17-7-9-32-10-8-17/h3-10,12-15,21-22,27,37H,11,16H2,1-2H3/t21-,22+,27-/m1/s1
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Bristol-Myers Squibb Co.

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 US10335392 (2019)


BindingDB Entry DOI: 10.7270/Q2T43WGM
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%