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Compile Data Set for Download or QSAR

Found 1272 hits with Last Name = 'kempson' and Initial = 'j'   
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
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))		BDBM50507816
PNG
(Bms-986165 | Deucravacitinib)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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 0.0200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of fluorescein labeled probe binding to His-tagged human TYK2 pseudokinase domain (575-869 residues) by Morrison titration based HTRF assa...

J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
BindingDB Entry DOI: 10.7270/Q2930XJS
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM198694
PNG
(US9221796, 23b)
Show SMILES Cc1ccc(CN2CC[C@@H](N3CCC(CC3)c3ccc(O)cc3)C2=O)cc1 |r|
Show InChI InChI=1S/C23H28N2O2/c1-17-2-4-18(5-3-17)16-25-15-12-22(23(25)27)24-13-10-20(11-14-24)19-6-8-21(26)9-7-19/h2-9,20,22,26H,10-16H2,1H3/t22-/m1/s1
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 1.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun...

ACS Med Chem Lett 9: 472-477 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00080
BindingDB Entry DOI: 10.7270/Q2PR7ZJT
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM198665
PNG
(US9221796, 2b)
Show SMILES Oc1ccc(cc1)C1CCN(CC1)[C@@H]1CCN(Cc2ccc(F)cc2)C1=O |r|
Show InChI InChI=1S/C22H25FN2O2/c23-19-5-1-16(2-6-19)15-25-14-11-21(22(25)27)24-12-9-18(10-13-24)17-3-7-20(26)8-4-17/h1-8,18,21,26H,9-15H2/t21-/m1/s1
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 1.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun...

ACS Med Chem Lett 9: 472-477 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00080
BindingDB Entry DOI: 10.7270/Q2PR7ZJT
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM198728
PNG
(US9221796, 46, P-4)
Show SMILES Cc1ccc(CN2CC[C@@H](N3CC[C@H]([C@H](F)C3)c3ccc(O)cc3)C2=O)cc1 |r|
Show InChI InChI=1S/C23H27FN2O2/c1-16-2-4-17(5-3-16)14-26-13-11-22(23(26)28)25-12-10-20(21(24)15-25)18-6-8-19(27)9-7-18/h2-9,20-22,27H,10-15H2,1H3/t20-,21+,22+/m0/s1
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 4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun...

ACS Med Chem Lett 9: 472-477 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00080
BindingDB Entry DOI: 10.7270/Q2PR7ZJT
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM198726
PNG
(US9221796, 46, P-2)
Show SMILES Cc1ccc(CN2CC[C@@H](N3CC[C@@H]([C@@H](F)C3)c3ccc(O)cc3)C2=O)cc1 |r|
Show InChI InChI=1S/C23H27FN2O2/c1-16-2-4-17(5-3-16)14-26-13-11-22(23(26)28)25-12-10-20(21(24)15-25)18-6-8-19(27)9-7-18/h2-9,20-22,27H,10-15H2,1H3/t20-,21+,22-/m1/s1
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 4.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun...

ACS Med Chem Lett 9: 472-477 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00080
BindingDB Entry DOI: 10.7270/Q2PR7ZJT
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM50330324
PNG
(CHEMBL4170867)
Show SMILES Cc1ccc(CN2CC[C@@H](N3CC[C@@H]([C@H](F)C3)c3ccc(O)cc3)C2=O)cc1 |r|
Show InChI InChI=1S/C23H27FN2O2/c1-16-2-4-17(5-3-16)14-26-13-11-22(23(26)28)25-12-10-20(21(24)15-25)18-6-8-19(27)9-7-18/h2-9,20-22,27H,10-15H2,1H3/t20-,21-,22-/m1/s1
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 4.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun...

ACS Med Chem Lett 9: 472-477 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00080
BindingDB Entry DOI: 10.7270/Q2PR7ZJT
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))		BDBM198728
PNG
(US9221796, 46, P-4)
Show SMILES Cc1ccc(CN2CC[C@@H](N3CC[C@H]([C@H](F)C3)c3ccc(O)cc3)C2=O)cc1 |r|
Show InChI InChI=1S/C23H27FN2O2/c1-16-2-4-17(5-3-16)14-26-13-11-22(23(26)28)25-12-10-20(21(24)15-25)18-6-8-19(27)9-7-18/h2-9,20-22,27H,10-15H2,1H3/t20-,21+,22+/m0/s1
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 6.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to GluN2B receptor in human cortex

ACS Med Chem Lett 9: 472-477 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00080
BindingDB Entry DOI: 10.7270/Q2PR7ZJT
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM50330409
PNG
(CHEMBL4168402)
Show SMILES Cc1ccc(CN2CC[C@@H](N3CCC(c4ccc(O)cc4)C(F)(F)C3)C2=O)cc1 |r|
Show InChI InChI=1S/C23H26F2N2O2/c1-16-2-4-17(5-3-16)14-26-13-11-21(22(26)29)27-12-10-20(23(24,25)15-27)18-6-8-19(28)9-7-18/h2-9,20-21,28H,10-15H2,1H3/t20?,21-/m1/s1
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 7.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun...

ACS Med Chem Lett 9: 472-477 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00080
BindingDB Entry DOI: 10.7270/Q2PR7ZJT
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM50330410
PNG
(CHEMBL4161899)
Show SMILES Cc1ccc(CN2CC[C@@H](N3CC[C@H]([C@@H](F)C3)c3ccc(O)cc3)C2=O)cc1 |r|
Show InChI InChI=1S/C23H27FN2O2/c1-16-2-4-17(5-3-16)14-26-13-11-22(23(26)28)25-12-10-20(21(24)15-25)18-6-8-19(27)9-7-18/h2-9,20-22,27H,10-15H2,1H3/t20-,21-,22+/m0/s1
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 8.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun...

ACS Med Chem Lett 9: 472-477 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00080
BindingDB Entry DOI: 10.7270/Q2PR7ZJT
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))		BDBM198735
PNG
(US9221796, 48, P-3)
Show SMILES Oc1ccc(cc1)[C@@H]1CCN(C[C@H]1F)[C@@H]1CCN(Cc2ccc(F)cc2)C1=O |r|
Show InChI InChI=1S/C22H24F2N2O2/c23-17-5-1-15(2-6-17)13-26-12-10-21(22(26)28)25-11-9-19(20(24)14-25)16-3-7-18(27)8-4-16/h1-8,19-21,27H,9-14H2/t19-,20+,21+/m0/s1
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 11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation coun...

ACS Med Chem Lett 9: 472-477 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00080
BindingDB Entry DOI: 10.7270/Q2PR7ZJT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM141485
PNG
(US8921368, 293)
Show SMILES C[C@@]1(O)CC[C@@H](Nc2c(cnn3cc(cc23)-c2ccccc2)C(N)=O)C1(C)C |r|
Show InChI InChI=1S/C22H26N4O2/c1-21(2)18(9-10-22(21,3)28)25-19-16(20(23)27)12-24-26-13-15(11-17(19)26)14-7-5-4-6-8-14/h4-8,11-13,18,25,28H,9-10H2,1-3H3,(H2,23,27)/t18-,22-/m1/s1
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n/an/a 0.100n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substr...

US Patent US8921368 (2014)


BindingDB Entry DOI: 10.7270/Q2HH6HS7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM151040
PNG
(US8987268, 59)
Show SMILES C[C@H]1[C@@H](C[C@@H]2CN(C[C@H]12)S(C)(=O)=O)Nc1c(cnn2cc(cc12)-c1cnc(N)nc1)C(N)=O
Show InChI InChI=1S/C21H26N8O3S/c1-11-16-10-28(33(2,31)32)8-13(16)3-17(11)27-19-15(20(22)30)7-26-29-9-12(4-18(19)29)14-5-24-21(23)25-6-14/h4-7,9,11,13,16-17,27H,3,8,10H2,1-2H3,(H2,22,30)(H2,23,24,25)/t11-,13-,16-,17-/m1/s1
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n/an/a 0.200n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrat...

US Patent US8987268 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PC2
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))		BDBM50507816
PNG
(Bms-986165 | Deucravacitinib)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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n/an/a 0.200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Allosteric inhibition of fluorescein labeled probe binding to His-tagged recombinant human TYK2 pseudokinase JH2 domain (575-869 residues) incubated ...

J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
BindingDB Entry DOI: 10.7270/Q2930XJS
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM151063
PNG
(US8987268, 184)
Show SMILES C[C@H]1CN(C[C@H]1Nc1c(cnn2cc(cc12)-c1cnn(CC(=O)N2CC(F)(F)C2)c1)C(N)=O)c1ccc(cn1)C#N
Show InChI InChI=1S/C27H26F2N10O2/c1-16-9-36(23-3-2-17(5-30)6-32-23)12-21(16)35-25-20(26(31)41)8-34-39-11-18(4-22(25)39)19-7-33-38(10-19)13-24(40)37-14-27(28,29)15-37/h2-4,6-8,10-11,16,21,35H,9,12-15H2,1H3,(H2,31,41)/t16-,21+/m0/s1
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n/an/a 0.200n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrat...

US Patent US8987268 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM141485
PNG
(US8921368, 293)
Show SMILES C[C@@]1(O)CC[C@@H](Nc2c(cnn3cc(cc23)-c2ccccc2)C(N)=O)C1(C)C |r|
Show InChI InChI=1S/C22H26N4O2/c1-21(2)18(9-10-22(21,3)28)25-19-16(20(23)27)12-24-26-13-15(11-17(19)26)14-7-5-4-6-8-14/h4-8,11-13,18,25,28H,9-10H2,1-3H3,(H2,23,27)/t18-,22-/m1/s1
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n/an/a 0.200n/an/an/an/a8.025



Bristol-Myers Squibb Company

US Patent


Assay Description
Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH ...

US Patent US8921368 (2014)


BindingDB Entry DOI: 10.7270/Q2HH6HS7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM151051
PNG
(US8987268, 105)
Show SMILES CC1(C)CN(CC[C@H]1Nc1c(cnn2cc(cc12)N1CC[C@@H](O)C1=O)C(N)=O)c1ccc(cn1)C#N
Show InChI InChI=1S/C25H28N8O3/c1-25(2)14-31(21-4-3-15(10-26)11-28-21)7-6-20(25)30-22-17(23(27)35)12-29-33-13-16(9-18(22)33)32-8-5-19(34)24(32)36/h3-4,9,11-13,19-20,30,34H,5-8,14H2,1-2H3,(H2,27,35)/t19-,20-/m1/s1
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n/an/a 0.200n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrat...

US Patent US8987268 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM141459
PNG
(US8921368, 123)
Show SMILES CC1(CCCC1Nc1c(cnn2cc(cc12)-c1ccccc1)C(N)=O)C#N
Show InChI InChI=1S/C21H21N5O/c1-21(13-22)9-5-8-18(21)25-19-16(20(23)27)11-24-26-12-15(10-17(19)26)14-6-3-2-4-7-14/h2-4,6-7,10-12,18,25H,5,8-9H2,1H3,(H2,23,27)
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n/an/a 0.200n/an/an/an/a8.025



Bristol-Myers Squibb Company

US Patent


Assay Description
Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH ...

US Patent US8921368 (2014)


BindingDB Entry DOI: 10.7270/Q2HH6HS7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM151084
PNG
(US8987268, 183)
Show SMILES CC[C@H]1CN(C[C@H]1Nc1c(cnn2cc(cc12)-c1cnn(CC(C)C)c1)C(N)=O)c1ncc(s1)C#N
Show InChI InChI=1S/C25H29N9OS/c1-4-16-11-32(25-28-8-19(6-26)36-25)14-21(16)31-23-20(24(27)35)9-30-34-13-17(5-22(23)34)18-7-29-33(12-18)10-15(2)3/h5,7-9,12-13,15-16,21,31H,4,10-11,14H2,1-3H3,(H2,27,35)/t16-,21+/m0/s1
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n/an/a 0.200n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrat...

US Patent US8987268 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM230106
PNG
(US10106559, Example 31 | US10435415, Example 31 | ...)
Show SMILES Cc1c(cccc1-n1c(=O)cc2c(Cl)cccn2c1=O)-c1c(F)cc(C(N)=O)c2[nH]c3cc(ccc3c12)C(C)(C)O |(3.03,,;1.7,-.77,;.37,,;-.97,-.77,;-.97,-2.31,;.37,-3.08,;1.7,-2.31,;3.03,-3.08,;3.03,-4.62,;1.7,-5.39,;4.37,-5.39,;5.7,-4.62,;7.03,-5.39,;7.03,-6.93,;8.37,-4.62,;8.37,-3.08,;7.03,-2.31,;5.7,-3.08,;4.37,-2.31,;4.37,-.77,;.37,1.54,;1.7,2.31,;3.03,1.54,;1.7,3.85,;.37,4.62,;.37,6.16,;1.7,6.93,;-.97,6.93,;-.97,3.85,;-2.43,4.33,;-3.34,3.08,;-4.87,2.92,;-5.49,1.51,;-4.59,.27,;-3.06,.43,;-2.43,1.83,;-.97,2.31,;-7.03,1.51,;-7.03,-.03,;-8.37,.74,;-7.8,2.85,)|
Show InChI InChI=1S/C31H24ClFN4O4/c1-15-17(6-4-8-23(15)37-25(38)14-24-20(32)7-5-11-36(24)30(37)40)26-21(33)13-19(29(34)39)28-27(26)18-10-9-16(31(2,3)41)12-22(18)35-28/h4-14,35,41H,1-3H3,(H2,34,39)
PDB
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n/an/a 0.220n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant full-length His-tagged human BTK expressed in baculovirus expression system using fluoresceinated peptide as substrate incu...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00335
BindingDB Entry DOI: 10.7270/Q2PN9966
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM141480
PNG
(US8921368, 271)
Show SMILES C[C@]1(N)CC[C@@H](Nc2c(cnn3cc(cc23)-c2ccc(CO)cc2)C(N)=O)C1(C)C |r|
Show InChI InChI=1S/C23H29N5O2/c1-22(2)19(8-9-23(22,3)25)27-20-17(21(24)30)11-26-28-12-16(10-18(20)28)15-6-4-14(13-29)5-7-15/h4-7,10-12,19,27,29H,8-9,13,25H2,1-3H3,(H2,24,30)/t19-,23+/m1/s1
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n/an/a 0.300n/an/an/an/a8.025



Bristol-Myers Squibb Company

US Patent


Assay Description
Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH ...

US Patent US8921368 (2014)


BindingDB Entry DOI: 10.7270/Q2HH6HS7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM151083
PNG
(US8987268, 182)
Show SMILES CC[C@H]1CN(C[C@H]1Nc1c(cnn2cc(cc12)-c1cnn(C)c1)C(N)=O)c1ncc(s1)C#N
Show InChI InChI=1S/C22H23N9OS/c1-3-13-10-30(22-25-7-16(5-23)33-22)12-18(13)28-20-17(21(24)32)8-27-31-11-14(4-19(20)31)15-6-26-29(2)9-15/h4,6-9,11,13,18,28H,3,10,12H2,1-2H3,(H2,24,32)/t13-,18+/m0/s1
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n/an/a 0.300n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrat...

US Patent US8987268 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM151064
PNG
(US8987268, 185)
Show SMILES C[C@H]1CN(C[C@H]1Nc1c(cnn2cc(cc12)-c1cnn(CC(=O)N2CCC(F)(F)C2)c1)C(N)=O)c1ccc(cn1)C#N
Show InChI InChI=1S/C28H28F2N10O2/c1-17-11-38(24-3-2-18(7-31)8-33-24)14-22(17)36-26-21(27(32)42)10-35-40-13-19(6-23(26)40)20-9-34-39(12-20)15-25(41)37-5-4-28(29,30)16-37/h2-3,6,8-10,12-13,17,22,36H,4-5,11,14-16H2,1H3,(H2,32,42)/t17-,22+/m0/s1
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n/an/a 0.300n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrat...

US Patent US8987268 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM151042
PNG
(US8987268, 61)
Show SMILES C[C@H]1[C@@H](C[C@@H]2CN(C[C@H]12)C(=O)CO)Nc1c(cnn2cc(cc12)-c1ccc(cc1)C(N)=O)C(N)=O
Show InChI InChI=1S/C25H28N6O4/c1-13-19-11-30(22(33)12-32)9-17(19)6-20(13)29-23-18(25(27)35)8-28-31-10-16(7-21(23)31)14-2-4-15(5-3-14)24(26)34/h2-5,7-8,10,13,17,19-20,29,32H,6,9,11-12H2,1H3,(H2,26,34)(H2,27,35)/t13-,17-,19-,20-/m1/s1
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n/an/a 0.300n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrat...

US Patent US8987268 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM141456
PNG
(US8921368, 72)
Show SMILES Cc1cccc(c1)-c1cc2c(N[C@@H]3CCC[C@]3(C)F)c(cnn2c1)C(N)=O |r|
Show InChI InChI=1S/C21H23FN4O/c1-13-5-3-6-14(9-13)15-10-17-19(25-18-7-4-8-21(18,2)22)16(20(23)27)11-24-26(17)12-15/h3,5-6,9-12,18,25H,4,7-8H2,1-2H3,(H2,23,27)/t18-,21+/m1/s1
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n/an/a 0.300n/an/an/an/a8.025



Bristol-Myers Squibb Company

US Patent


Assay Description
Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH ...

US Patent US8921368 (2014)


BindingDB Entry DOI: 10.7270/Q2HH6HS7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM151072
PNG
(US8987268, 257)
Show SMILES CC[C@H]1CN(C[C@H]1Nc1c(cnn2cc(cc12)-c1ccnc(Cl)c1)C(N)=O)C(=O)C1(CCC1)C#N
Show InChI InChI=1S/C25H26ClN7O2/c1-2-15-11-32(24(35)25(14-27)5-3-6-25)13-19(15)31-22-18(23(28)34)10-30-33-12-17(8-20(22)33)16-4-7-29-21(26)9-16/h4,7-10,12,15,19,31H,2-3,5-6,11,13H2,1H3,(H2,28,34)/t15-,19+/m0/s1
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n/an/a 0.300n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrat...

US Patent US8987268 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM151047
PNG
(US8987268, 70)
Show SMILES C[C@H]1[C@@H](C[C@@H]2CN(C[C@H]12)C(=O)CO)Nc1c(cnn2cc(cc12)-c1ccc(cc1)C(=O)NC1CC1)C(N)=O
Show InChI InChI=1S/C28H32N6O4/c1-15-22-13-33(25(36)14-35)11-19(22)8-23(15)32-26-21(27(29)37)10-30-34-12-18(9-24(26)34)16-2-4-17(5-3-16)28(38)31-20-6-7-20/h2-5,9-10,12,15,19-20,22-23,32,35H,6-8,11,13-14H2,1H3,(H2,29,37)(H,31,38)/t15-,19-,22-,23-/m1/s1
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n/an/a 0.300n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrat...

US Patent US8987268 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM141498
PNG
(US8921368, 338)
Show SMILES COc1ccc(cn1)-c1cc2c(N[C@@H]3CC[C@](C)(C(N)=O)C3(C)C)c(cnn2c1)C(N)=O |r|
Show InChI InChI=1S/C23H28N6O3/c1-22(2)17(7-8-23(22,3)21(25)31)28-19-15(20(24)30)11-27-29-12-14(9-16(19)29)13-5-6-18(32-4)26-10-13/h5-6,9-12,17,28H,7-8H2,1-4H3,(H2,24,30)(H2,25,31)/t17-,23-/m1/s1
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n/an/a 0.300n/an/an/an/a8.025



Bristol-Myers Squibb Company

US Patent


Assay Description
Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH ...

US Patent US8921368 (2014)


BindingDB Entry DOI: 10.7270/Q2HH6HS7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM151044
PNG
(US8987268, 63)
Show SMILES CNC(=O)c1ccc(cn1)-c1cc2c(N[C@@H]3C[C@@H]4CN(C[C@@H]4[C@H]3C)C(=O)C(C)(C)O)c(cnn2c1)C(N)=O
Show InChI InChI=1S/C27H33N7O4/c1-14-19-13-33(26(37)27(2,3)38)11-17(19)7-21(14)32-23-18(24(28)35)10-31-34-12-16(8-22(23)34)15-5-6-20(30-9-15)25(36)29-4/h5-6,8-10,12,14,17,19,21,32,38H,7,11,13H2,1-4H3,(H2,28,35)(H,29,36)/t14-,17-,19-,21-/m1/s1
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n/an/a 0.400n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrat...

US Patent US8987268 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM151063
PNG
(US8987268, 184)
Show SMILES C[C@H]1CN(C[C@H]1Nc1c(cnn2cc(cc12)-c1cnn(CC(=O)N2CC(F)(F)C2)c1)C(N)=O)c1ccc(cn1)C#N
Show InChI InChI=1S/C27H26F2N10O2/c1-16-9-36(23-3-2-17(5-30)6-32-23)12-21(16)35-25-20(26(31)41)8-34-39-11-18(4-22(25)39)19-7-33-38(10-19)13-24(40)37-14-27(28,29)15-37/h2-4,6-8,10-11,16,21,35H,9,12-15H2,1H3,(H2,31,41)/t16-,21+/m0/s1
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n/an/a 0.400n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrat...

US Patent US8987268 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM151061
PNG
(US8987268, 173)
Show SMILES CC[C@H]1CN(C[C@H]1Nc1c(cnn2cc(cc12)-c1ccc(=O)n(C)c1)C(N)=O)c1ccc(cn1)C#N
Show InChI InChI=1S/C26H26N8O2/c1-3-17-13-33(23-6-4-16(9-27)10-29-23)15-21(17)31-25-20(26(28)36)11-30-34-14-19(8-22(25)34)18-5-7-24(35)32(2)12-18/h4-8,10-12,14,17,21,31H,3,13,15H2,1-2H3,(H2,28,36)/t17-,21+/m0/s1
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n/an/a 0.400n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrat...

US Patent US8987268 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM151049
PNG
(US8987268, 93)
Show SMILES C[C@H]1[C@@H](C[C@@H]2CN(C[C@H]12)C(C)=O)Nc1c(cnn2cc(cc12)-c1cnn(C)c1)C(N)=O
Show InChI InChI=1S/C22H27N7O2/c1-12-18-11-28(13(2)30)9-15(18)4-19(12)26-21-17(22(23)31)7-25-29-10-14(5-20(21)29)16-6-24-27(3)8-16/h5-8,10,12,15,18-19,26H,4,9,11H2,1-3H3,(H2,23,31)/t12-,15-,18-,19-/m1/s1
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n/an/a 0.400n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrat...

US Patent US8987268 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM151047
PNG
(US8987268, 70)
Show SMILES C[C@H]1[C@@H](C[C@@H]2CN(C[C@H]12)C(=O)CO)Nc1c(cnn2cc(cc12)-c1ccc(cc1)C(=O)NC1CC1)C(N)=O
Show InChI InChI=1S/C28H32N6O4/c1-15-22-13-33(25(36)14-35)11-19(22)8-23(15)32-26-21(27(29)37)10-30-34-12-18(9-24(26)34)16-2-4-17(5-3-16)28(38)31-20-6-7-20/h2-5,9-10,12,15,19-20,22-23,32,35H,6-8,11,13-14H2,1H3,(H2,29,37)(H,31,38)/t15-,19-,22-,23-/m1/s1
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n/an/a 0.400n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrat...

US Patent US8987268 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM151045
PNG
(US8987268, 67)
Show SMILES C[C@H]1[C@@H](C[C@@H]2CN(C[C@H]12)S(C)(=O)=O)Nc1c(cnn2cc(cc12)-c1nnn(C)n1)C(N)=O
Show InChI InChI=1S/C19H25N9O3S/c1-10-14-9-27(32(3,30)31)7-11(14)4-15(10)22-17-13(18(20)29)6-21-28-8-12(5-16(17)28)19-23-25-26(2)24-19/h5-6,8,10-11,14-15,22H,4,7,9H2,1-3H3,(H2,20,29)/t10-,11-,14-,15-/m1/s1
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n/an/a 0.400n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrat...

US Patent US8987268 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM151042
PNG
(US8987268, 61)
Show SMILES C[C@H]1[C@@H](C[C@@H]2CN(C[C@H]12)C(=O)CO)Nc1c(cnn2cc(cc12)-c1ccc(cc1)C(N)=O)C(N)=O
Show InChI InChI=1S/C25H28N6O4/c1-13-19-11-30(22(33)12-32)9-17(19)6-20(13)29-23-18(25(27)35)8-28-31-10-16(7-21(23)31)14-2-4-15(5-3-14)24(26)34/h2-5,7-8,10,13,17,19-20,29,32H,6,9,11-12H2,1H3,(H2,26,34)(H2,27,35)/t13-,17-,19-,20-/m1/s1
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n/an/a 0.400n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrat...

US Patent US8987268 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM141497
PNG
(US8921368, 337)
Show SMILES CC1(C)[C@@H](CC[C@]1(C)C(N)=O)Nc1c(cnn2cc(cc12)-c1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C23H27N5O2/c1-22(2)18(9-10-23(22,3)21(25)30)27-19-16(20(24)29)12-26-28-13-15(11-17(19)28)14-7-5-4-6-8-14/h4-8,11-13,18,27H,9-10H2,1-3H3,(H2,24,29)(H2,25,30)/t18-,23-/m1/s1
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n/an/a 0.400n/an/an/an/a8.025



Bristol-Myers Squibb Company

US Patent


Assay Description
Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH ...

US Patent US8921368 (2014)


BindingDB Entry DOI: 10.7270/Q2HH6HS7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM151085
PNG
(US8987268, 188)
Show SMILES CNC(=O)Cn1cc(cn1)-c1cc2c(N[C@@H]3CN(C[C@@H]3C)c3ccc(Cl)cn3)c(cnn2c1)C(N)=O
Show InChI InChI=1S/C24H26ClN9O2/c1-14-9-32(21-4-3-17(25)7-28-21)12-19(14)31-23-18(24(26)36)8-30-34-11-15(5-20(23)34)16-6-29-33(10-16)13-22(35)27-2/h3-8,10-11,14,19,31H,9,12-13H2,1-2H3,(H2,26,36)(H,27,35)/t14-,19+/m0/s1
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n/an/a 0.400n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrat...

US Patent US8987268 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50267827
PNG
(CHEMBL4076794)
Show SMILES COc1cccc(c1)-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(cnn2c1)C(N)=O |r|
Show InChI InChI=1S/C23H29N5O2/c1-22(2)19(8-9-23(22,3)25)27-20-17(21(24)29)12-26-28-13-15(11-18(20)28)14-6-5-7-16(10-14)30-4/h5-7,10-13,19,27H,8-9,25H2,1-4H3,(H2,24,29)/t19-,23+/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Research and Development, Bristol-Myers Squibb Research and Development, P.O. Box 4000, Princeton, NJ 08543, USA. Electronic address: john.hynes@bms.com.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method

Bioorg Med Chem Lett 27: 3101-3106 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.043
BindingDB Entry DOI: 10.7270/Q2G73H7V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50267796
PNG
(CHEMBL4098840)
Show SMILES C[C@]1(N)CC[C@@H](Nc2c(cnn3cc(cc23)-c2ccc(F)nc2)C(N)=O)C1(C)C |r|
Show InChI InChI=1S/C21H25FN6O/c1-20(2)16(6-7-21(20,3)24)27-18-14(19(23)29)10-26-28-11-13(8-15(18)28)12-4-5-17(22)25-9-12/h4-5,8-11,16,27H,6-7,24H2,1-3H3,(H2,23,29)/t16-,21+/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Research and Development, Bristol-Myers Squibb Research and Development, P.O. Box 4000, Princeton, NJ 08543, USA. Electronic address: john.hynes@bms.com.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method

Bioorg Med Chem Lett 27: 3101-3106 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.043
BindingDB Entry DOI: 10.7270/Q2G73H7V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM50267826
PNG
(CHEMBL4096145)
Show SMILES C[C@]1(N)CC[C@@H](Nc2c(cnn3cc(cc23)-c2ccccc2)C(N)=O)C1(C)C |r|
Show InChI InChI=1S/C22H27N5O/c1-21(2)18(9-10-22(21,3)24)26-19-16(20(23)28)12-25-27-13-15(11-17(19)27)14-7-5-4-6-8-14/h4-8,11-13,18,26H,9-10,24H2,1-3H3,(H2,23,28)/t18-,22+/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Research and Development, Bristol-Myers Squibb Research and Development, P.O. Box 4000, Princeton, NJ 08543, USA. Electronic address: john.hynes@bms.com.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay

Bioorg Med Chem Lett 27: 3101-3106 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.043
BindingDB Entry DOI: 10.7270/Q2G73H7V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50547850
PNG
(CHEMBL4741099)
Show SMILES Cc1c(cccc1-n1c(=O)cc2cc(Cl)ccn2c1=O)-c1ccc(C(N)=O)c2[nH]c3cc(ccc3c12)C(C)(C)O |(14.13,-49.58,;12.8,-50.36,;11.47,-49.59,;10.14,-50.36,;10.13,-51.9,;11.47,-52.67,;12.8,-51.89,;14.14,-52.65,;14.15,-54.2,;12.81,-54.97,;15.48,-54.96,;16.82,-54.19,;18.15,-54.95,;19.49,-54.17,;20.82,-54.93,;19.47,-52.62,;18.13,-51.87,;16.81,-52.64,;15.47,-51.88,;15.47,-50.34,;11.47,-48.05,;12.8,-47.28,;12.8,-45.73,;11.47,-44.96,;11.46,-43.42,;12.79,-42.65,;10.13,-42.66,;10.13,-45.74,;8.66,-45.28,;7.76,-46.52,;6.24,-46.7,;5.62,-48.09,;6.54,-49.34,;8.06,-49.16,;8.67,-47.76,;10.14,-47.28,;4.09,-48.27,;3.18,-47.03,;3.47,-49.68,;2.59,-48.67,)|
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n/an/a 0.490n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant full-length His-tagged human BTK expressed in baculovirus expression system using fluoresceinated peptide as substrate incu...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00335
BindingDB Entry DOI: 10.7270/Q2PN9966
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50267804
PNG
(CHEMBL4070136)
Show SMILES CC(C)Oc1ccc(cn1)-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(cnn2c1)C(N)=O |r|
Show InChI InChI=1S/C24H32N6O2/c1-14(2)32-20-7-6-15(11-27-20)16-10-18-21(17(22(25)31)12-28-30(18)13-16)29-19-8-9-24(5,26)23(19,3)4/h6-7,10-14,19,29H,8-9,26H2,1-5H3,(H2,25,31)/t19-,24+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Research and Development, Bristol-Myers Squibb Research and Development, P.O. Box 4000, Princeton, NJ 08543, USA. Electronic address: john.hynes@bms.com.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method

Bioorg Med Chem Lett 27: 3101-3106 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.043
BindingDB Entry DOI: 10.7270/Q2G73H7V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM151075
PNG
(US8987268, 292)
Show SMILES CC[C@H]1CN(C[C@H]1Nc1c(cnn2cc(cc12)-c1cc(C)no1)C(N)=O)C(=O)OC(C)(C)C
Show InChI InChI=1S/C23H30N6O4/c1-6-14-10-28(22(31)32-23(3,4)5)12-17(14)26-20-16(21(24)30)9-25-29-11-15(8-18(20)29)19-7-13(2)27-33-19/h7-9,11,14,17,26H,6,10,12H2,1-5H3,(H2,24,30)/t14-,17+/m0/s1
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US Patent
n/an/a 0.5n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrat...

US Patent US8987268 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM141457
PNG
(US8921368, 94)
Show SMILES C[C@]1(F)CCC[C@H]1Nc1c(cnn2cc(cc12)-c1cccc(c1)C(N)=O)C(N)=O |r|
Show InChI InChI=1S/C21H22FN5O2/c1-21(22)7-3-6-17(21)26-18-15(20(24)29)10-25-27-11-14(9-16(18)27)12-4-2-5-13(8-12)19(23)28/h2,4-5,8-11,17,26H,3,6-7H2,1H3,(H2,23,28)(H2,24,29)/t17-,21+/m1/s1
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US Patent
n/an/a 0.5n/an/an/an/a8.025



Bristol-Myers Squibb Company

US Patent


Assay Description
Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH ...

US Patent US8921368 (2014)


BindingDB Entry DOI: 10.7270/Q2HH6HS7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM50267806
PNG
(CHEMBL4071255)
Show SMILES COc1ccccc1-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(cnn2c1)C(N)=O |r|
Show InChI InChI=1S/C23H29N5O2/c1-22(2)19(9-10-23(22,3)25)27-20-16(21(24)29)12-26-28-13-14(11-17(20)28)15-7-5-6-8-18(15)30-4/h5-8,11-13,19,27H,9-10,25H2,1-4H3,(H2,24,29)/t19-,23+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Research and Development, Bristol-Myers Squibb Research and Development, P.O. Box 4000, Princeton, NJ 08543, USA. Electronic address: john.hynes@bms.com.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay

Bioorg Med Chem Lett 27: 3101-3106 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.043
BindingDB Entry DOI: 10.7270/Q2G73H7V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM151085
PNG
(US8987268, 188)
Show SMILES CNC(=O)Cn1cc(cn1)-c1cc2c(N[C@@H]3CN(C[C@@H]3C)c3ccc(Cl)cn3)c(cnn2c1)C(N)=O
Show InChI InChI=1S/C24H26ClN9O2/c1-14-9-32(21-4-3-17(25)7-28-21)12-19(14)31-23-18(24(26)36)8-30-34-11-15(5-20(23)34)16-6-29-33(10-16)13-22(35)27-2/h3-8,10-11,14,19,31H,9,12-13H2,1-2H3,(H2,26,36)(H,27,35)/t14-,19+/m0/s1
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n/an/a 0.5n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrat...

US Patent US8987268 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM141463
PNG
(US8921368, 159)
Show SMILES C[C@]1(F)CCC[C@H]1Nc1c(cnn2cc(cc12)N1CCCC1=O)C(N)=O |r|
Show InChI InChI=1S/C18H22FN5O2/c1-18(19)6-2-4-14(18)22-16-12(17(20)26)9-21-24-10-11(8-13(16)24)23-7-3-5-15(23)25/h8-10,14,22H,2-7H2,1H3,(H2,20,26)/t14-,18+/m1/s1
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n/an/a 0.5n/an/an/an/a8.025



Bristol-Myers Squibb Company

US Patent


Assay Description
Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH ...

US Patent US8921368 (2014)


BindingDB Entry DOI: 10.7270/Q2HH6HS7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM151076
PNG
(US8987268, 303)
Show SMILES CNC(=O)c1cccc(c1)-c1cc2c(N[C@@H]3CN(C[C@@H]3OC)C(=O)C3(CC3)C#N)c(cnn2c1)C(N)=O
Show InChI InChI=1S/C26H27N7O4/c1-29-24(35)16-5-3-4-15(8-16)17-9-20-22(18(23(28)34)10-30-33(20)11-17)31-19-12-32(13-21(19)37-2)25(36)26(14-27)6-7-26/h3-5,8-11,19,21,31H,6-7,12-13H2,1-2H3,(H2,28,34)(H,29,35)/t19-,21+/m1/s1
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n/an/a 0.5n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrat...

US Patent US8987268 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM151070
PNG
(US8987268, 239)
Show SMILES CC[C@H]1CN(C[C@H]1Nc1c(cnn2cc(cc12)-c1cnn(CC(C)C)c1)C(N)=O)S(C)(=O)=O
Show InChI InChI=1S/C22H31N7O3S/c1-5-15-11-28(33(4,31)32)13-19(15)26-21-18(22(23)30)8-25-29-12-16(6-20(21)29)17-7-24-27(10-17)9-14(2)3/h6-8,10,12,14-15,19,26H,5,9,11,13H2,1-4H3,(H2,23,30)/t15-,19+/m0/s1
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n/an/a 0.5n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrat...

US Patent US8987268 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM151066
PNG
(US8987268, 201)
Show SMILES C[C@H]1CN(C[C@H]1Nc1c(cnn2cc(cc12)-c1ccnc(F)c1)C(N)=O)C(=O)CC#N
Show InChI InChI=1S/C21H20FN7O2/c1-12-9-28(19(30)2-4-23)11-16(12)27-20-15(21(24)31)8-26-29-10-14(6-17(20)29)13-3-5-25-18(22)7-13/h3,5-8,10,12,16,27H,2,9,11H2,1H3,(H2,24,31)/t12-,16+/m0/s1
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n/an/a 0.5n/an/an/an/a7.425



Bristol-Myers Squibb Company

US Patent


Assay Description
The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrat...

US Patent US8987268 (2015)


BindingDB Entry DOI: 10.7270/Q2NG4PC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM141488
PNG
(US8921368, 304)
Show SMILES CC1(C)CCC[C@H]1Nc1c(cnn2cc(cc12)-c1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C21H24N4O/c1-21(2)10-6-9-18(21)24-19-16(20(22)26)12-23-25-13-15(11-17(19)25)14-7-4-3-5-8-14/h3-5,7-8,11-13,18,24H,6,9-10H2,1-2H3,(H2,22,26)/t18-/m1/s1
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n/an/a 0.5n/an/an/an/a8.025



Bristol-Myers Squibb Company

US Patent


Assay Description
Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH ...

US Patent US8921368 (2014)


BindingDB Entry DOI: 10.7270/Q2HH6HS7
More data for this
Ligand-Target Pair
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