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Compile Data Set for Download or QSAR

Found 337 hits with Last Name = 'bays' and Initial = 'n'   
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
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250920
PNG
(CHEMBL4078799)
PDB

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n/an/a 0.0200n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250934
PNG
(CHEMBL4066906)
PDB

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n/an/a 0.0400n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM237874
PNG
(US9394282, 9-9)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)[C@H](O)C(F)(F)F)[C@H]1COCC[C@@H]1C#N |r|
Show InChI InChI=1/C18H18F3N5O3/c19-18(20,21)15(27)10-1-3-12(4-2-10)24-17-13(16(23)28)8-26(25-17)14-9-29-6-5-11(14)7-22/h1-4,8,11,14-15,27H,5-6,9H2,(H2,23,28)(H,24,25)/t11-,14+,15+/s2
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n/an/a 0.0500n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250922
PNG
(CHEMBL4096821)
PDB

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n/an/a 0.0600n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250923
PNG
(CHEMBL4072848)
PDB

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n/an/a 0.0700n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250927
PNG
(CHEMBL4071005)
PDB

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n/an/a 0.100n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288531
PNG
((1R,3R,5S,6r)-3-[8- amino-1-(4-{[4- (trifluorometh...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1C[C@H]2[C@@H](C1)[C@@H]2C(O)=O |r|
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n/an/a 0.100n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233382
PNG
(CHEMBL4074833)
Show SMILES C[C@@]1(CCC[C@](C)(C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |r|
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n/an/a 0.100n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250919
PNG
(CHEMBL4102140)
PDB

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n/an/a 0.100n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288463
PNG
(4-(8-amino-1-(2- fluoro-4-((4- (trifluoromethyl) p...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3F)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)C12C3C4C1C1C2C3C41C(O)=O |(-5.29,2.33,;-5.68,.84,;-7.19,.52,;-7.67,-.95,;-6.64,-2.09,;-5.13,-1.77,;-3.88,-2.68,;-2.64,-1.77,;-3.11,-.31,;-2.34,1.03,;-3.11,2.36,;-2.34,3.69,;-.8,3.69,;-.03,2.36,;-.8,1.03,;-.03,-.31,;-.03,5.03,;-.8,6.36,;1.51,5.03,;2.28,6.36,;3.82,6.36,;4.59,7.7,;3.82,9.03,;2.28,9.03,;1.51,7.7,;6.13,7.7,;6.9,9.03,;6.9,6.36,;7.67,7.7,;-4.65,-.31,;-3.88,-4.22,;-2.4,-4.61,;-1.63,-5.95,;-3.11,-5.55,;-4.45,-6.32,;-5.22,-4.99,;-3.73,-5.38,;-2.96,-6.72,;-2.96,-8.26,;-4.3,-9.03,;-1.63,-9.03,)|
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n/an/a 0.100n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM237869
PNG
(US9394282, 9-4)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(Cl)cc1)[C@H]1COCC[C@@H]1C#N |r|
Show InChI InChI=1/C16H16ClN5O2/c17-11-1-3-12(4-2-11)20-16-13(15(19)23)8-22(21-16)14-9-24-6-5-10(14)7-18/h1-4,8,10,14H,5-6,9H2,(H2,19,23)(H,20,21)/t10-,14+/s2
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n/an/a 0.130n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM237900
PNG
(US9394282, 9-35)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)C#N)[C@H]1COCC[C@@H]1C#N |r|
Show InChI InChI=1/C17H16N6O2/c18-7-11-1-3-13(4-2-11)21-17-14(16(20)24)9-23(22-17)15-10-25-6-5-12(15)8-19/h1-4,9,12,15H,5-6,10H2,(H2,20,24)(H,21,22)/t12-,15+/s2
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n/an/a 0.150n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250931
PNG
(CHEMBL4079092)
PDB

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n/an/a 0.160n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250928
PNG
(CHEMBL4092626)
PDB

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n/an/a 0.180n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250938
PNG
(CHEMBL4088262)
PDB

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n/an/a 0.190n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233392
PNG
(CHEMBL4068131)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@]12CC[C@@](CC1)(C2)C(O)=O |r|
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n/an/a 0.200n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288473
PNG
((1S,3R)-3-[8-amino-1- (4-{[4- (trifluoromethyl) py...)
Show SMILES C[C@@]1(CC[C@](C)(C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |r|
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n/an/a 0.200n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233389
PNG
(CHEMBL4070865)
Show SMILES NC(=O)[C@H]1CCC[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r|
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n/an/a 0.200n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288560
PNG
(4-[8-amino-1-(4-{[4- (trifluoromethyl) pyridin-2- ...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)C12CCC(CC1)(CC2)C(O)=O
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n/an/a 0.200n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50250920
PNG
(CHEMBL4078799)
PDB

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n/an/a 0.200n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250930
PNG
(CHEMBL4076473)
PDB

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n/an/a 0.240n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM237866
PNG
(US9394282, 9-1)
Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)[C@H]1COCC[C@@H]1C#N |r|
Show InChI InChI=1/C15H15FN6O2/c16-13-5-10(1-3-19-13)20-15-11(14(18)23)7-22(21-15)12-8-24-4-2-9(12)6-17/h1,3,5,7,9,12H,2,4,8H2,(H2,18,23)(H,19,20,21)/t9-,12+/s2
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n/an/a 0.240n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250918
PNG
(CHEMBL4104623)
PDB

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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM147735
PNG
(US8962608, 28-47)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)[C@H](O)C(F)(F)F)[C@H]1CC[C@@H](C[C@@H]1C#N)N1CCC1 |r|
Show InChI InChI=1/C22H25F3N6O2/c23-22(24,25)19(32)13-2-4-15(5-3-13)28-21-17(20(27)33)12-31(29-21)18-7-6-16(10-14(18)11-26)30-8-1-9-30/h2-5,12,14,16,18-19,32H,1,6-10H2,(H2,27,33)(H,28,29)/t14-,16+,18+,19+/s2
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267790
PNG
(4-(8-amino-3-{(3R,6S)-6-methyl-1-[(3-methyloxetan-...)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C1CC1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r|
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288564
PNG
(4-[8-amino-1-(2- ethoxy-4-{[4- (trifluoromethyl) p...)
Show SMILES CCOc1cc(ccc1-c1nc(n2ccnc(N)c12)C12CCC(CC1)(CC2)C(O)=O)C(=O)Nc1cc(ccn1)C(F)(F)F
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233391
PNG
(CHEMBL4081444)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@]12CC[C@@](CC1)(CCC2)C(O)=O |r,wU:29.32,32.43,(2.92,-37.12,;2.92,-38.66,;1.59,-39.44,;1.59,-40.98,;2.92,-41.74,;4.24,-40.98,;5.71,-41.47,;6.62,-40.21,;5.71,-38.97,;6.19,-37.51,;7.7,-37.19,;8.17,-35.73,;7.14,-34.58,;5.62,-34.9,;5.16,-36.37,;7.62,-33.11,;6.58,-31.98,;9.13,-32.79,;9.6,-31.33,;8.56,-30.19,;9.03,-28.73,;10.54,-28.4,;11.57,-29.55,;11.1,-31.02,;8,-27.59,;7.05,-26.56,;8.24,-26,;6.39,-27.68,;4.24,-39.44,;6.44,-42.82,;7.97,-42.88,;8.68,-44.25,;7.86,-45.54,;6.32,-45.48,;5.61,-44.13,;9.47,-44.29,;9.08,-42.82,;7.75,-42.05,;8.57,-46.91,;7.74,-48.22,;10.11,-46.98,)|
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233388
PNG
(CHEMBL4081452)
Show SMILES Cn1nnnc1[C@H]1CCC[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r|
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233386
PNG
(CHEMBL4100424)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCC[C@@H](C1)c1nnc[nH]1 |r|
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 0.340n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233393
PNG
(CHEMBL4096195)
Show SMILES CC(C)[C@]1(CC[C@](C)(C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |r|
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n/an/a 0.400n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250935
PNG
(CHEMBL4085737)
PDB

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n/an/a 0.400n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288429
PNG
(3-[8-amino-1-(4-{[4- (trifluoromethyl) pyridin-2- ...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)C12CC(C1)(C2)C(O)=O
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n/an/a 0.400n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250929
PNG
(CHEMBL4066193)
PDB

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n/an/a 0.400n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM237874
PNG
(US9394282, 9-9)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)[C@H](O)C(F)(F)F)[C@H]1COCC[C@@H]1C#N |r|
Show InChI InChI=1/C18H18F3N5O3/c19-18(20,21)15(27)10-1-3-12(4-2-10)24-17-13(16(23)28)8-26(25-17)14-9-29-6-5-11(14)7-22/h1-4,8,11,14-15,27H,5-6,9H2,(H2,23,28)(H,24,25)/t11-,14+,15+/s2
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n/an/a 0.400n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288492
PNG
((1R,2R,5R)-5-[8- amino-1-(4-{[4- (trifluoromethyl)...)
Show SMILES CC(C)[C@H]1CC[C@H](C[C@H]1C(O)=O)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r|
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n/an/a 0.400n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM237902
PNG
(US9394282, 9-37)
Show SMILES NC(=O)c1cn(nc1Nc1ccccc1)[C@H]1COCC[C@@H]1C#N |r|
Show InChI InChI=1/C16H17N5O2/c17-8-11-6-7-23-10-14(11)21-9-13(15(18)22)16(20-21)19-12-4-2-1-3-5-12/h1-5,9,11,14H,6-7,10H2,(H2,18,22)(H,19,20)/t11-,14+/s2
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n/an/a 0.400n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288308
PNG
(US10087188, Example 1 | US10087188, Example 6)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCC[C@@H](C1)C(O)=O |r|
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n/an/a 0.400n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM237874
PNG
(US9394282, 9-9)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)[C@H](O)C(F)(F)F)[C@H]1COCC[C@@H]1C#N |r|
Show InChI InChI=1/C18H18F3N5O3/c19-18(20,21)15(27)10-1-3-12(4-2-10)24-17-13(16(23)28)8-26(25-17)14-9-29-6-5-11(14)7-22/h1-4,8,11,14-15,27H,5-6,9H2,(H2,23,28)(H,24,25)/t11-,14+,15+/s2
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n/an/a 0.470n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250933
PNG
(CHEMBL4077886)
PDB

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n/an/a 0.5n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233396
PNG
(CHEMBL4059483)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCC[C@@H](C1)c1n[nH]c(=O)o1 |r|
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n/an/a 0.5n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50250920
PNG
(CHEMBL4078799)
PDB

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n/an/a 0.5n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50250922
PNG
(CHEMBL4096821)
PDB

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n/an/a 0.5n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233385
PNG
(CHEMBL4062247)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCC[C@@H](C1)c1nn[nH]n1 |r|
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n/an/a 0.5n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288550
PNG
(US10087188, Example 158 | cis-4-[8-amino-1-(4- {[4...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@@H](CC1)C(O)=O |r,wU:29.32,32.39,(-4.9,.8,;-4.9,-.74,;-6.24,-1.51,;-6.24,-3.05,;-4.9,-3.82,;-3.57,-3.05,;-2.1,-3.53,;-1.2,-2.28,;-2.1,-1.04,;-1.71,.45,;-.22,.85,;.18,2.33,;-.91,3.42,;-2.4,3.03,;-2.8,1.54,;-.51,4.91,;-1.6,6,;.98,5.31,;1.38,6.8,;2.86,7.2,;3.26,8.68,;2.17,9.77,;.69,9.37,;.29,7.89,;4.75,9.08,;5.84,7.99,;5.15,10.57,;6.24,9.48,;-3.57,-1.51,;-1.71,-5.02,;-2.8,-6.11,;-2.4,-7.59,;-.91,-7.99,;.18,-6.9,;-.22,-5.42,;-.51,-9.48,;.98,-9.88,;-1.6,-10.57,)|
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n/an/a 0.5n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233387
PNG
(CHEMBL4082411)
Show SMILES Cn1nnc(n1)[C@H]1CCC[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r|
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n/an/a 0.600n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250936
PNG
(CHEMBL4094682)
PDB

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n/an/a 0.600n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50250919
PNG
(CHEMBL4102140)
PDB

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n/an/a 0.700n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50250922
PNG
(CHEMBL4096821)
PDB

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n/an/a 0.700n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50250919
PNG
(CHEMBL4102140)
PDB

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n/an/a 0.800n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL




J Med Chem 60: 9676-9690 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01135
More data for this
Ligand-Target Pair
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