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Compile Data Set for Download or QSAR

Found 1071 hits with Last Name = 'langille' 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
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50394591
PNG
(CHEMBL2164207)
Show SMILES CONC(=O)N(Cc1ccsc1)C1CCN(CC1)[C@H](C)CCNC(=O)c1c(C)cc(Cl)nc1Cl
Show InChI InChI=1S/C23H31Cl2N5O3S/c1-15-12-19(24)27-21(25)20(15)22(31)26-8-4-16(2)29-9-5-18(6-10-29)30(23(32)28-33-3)13-17-7-11-34-14-17/h7,11-12,14,16,18H,4-6,8-10,13H2,1-3H3,(H,26,31)(H,28,32)/t16-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, and LTR-beta-gal construct assessed as inhibition of infusion to HIV ...


ACS Med Chem Lett 3: 216-221 (2012)


Article DOI: 10.1021/ml2002604
BindingDB Entry DOI: 10.7270/Q2T43V6M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50359481
PNG
(CHEMBL1926899)
Show SMILES COc1ccc(cc1)N(Cc1cnccc1C)C1CCN(CC1)[C@H](C)CCNC(=O)c1c(C)cc(nc1C)C(=O)NC(C)C
Show InChI InChI=1S/C35H48N6O3/c1-23(2)38-34(42)32-20-25(4)33(27(6)39-32)35(43)37-17-13-26(5)40-18-14-30(15-19-40)41(22-28-21-36-16-12-24(28)3)29-8-10-31(44-7)11-9-29/h8-12,16,20-21,23,26,30H,13-15,17-19,22H2,1-7H3,(H,37,43)(H,38,42)/t26-/m1/s1
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n/an/a 0.0900n/an/an/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cel...


Bioorg Med Chem Lett 21: 6950-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.133
BindingDB Entry DOI: 10.7270/Q2GM87RZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316840
PNG
(US9617258, Example 343)
Show SMILES C=CC(=O)N1CCC(CC1)Nc1cnc2[nH]cc(C(=O)NCC#C)c2n1
Show InChI InChI=1S/C18H20N6O2/c1-3-7-19-18(26)13-10-20-17-16(13)23-14(11-21-17)22-12-5-8-24(9-6-12)15(25)4-2/h1,4,10-12H,2,5-9H2,(H,19,26)(H,20,21)(H,22,23)
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316711
PNG
(5-{2-[(1-acryloylpiperidin-4-yl)amino]-5H-pyrrolo[...)
Show SMILES C=CC(=O)N1CCC(CC1)Nc1cnc2[nH]cc(-c3cncc(c3)C#N)c2n1
Show InChI InChI=1S/C20H19N7O/c1-2-18(28)27-5-3-15(4-6-27)25-17-12-24-20-19(26-17)16(11-23-20)14-7-13(8-21)9-22-10-14/h2,7,9-12,15H,1,3-6H2,(H,23,24)(H,25,26)
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316739
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(3,3-difluor...)
Show SMILES FC1(F)CCCC(C1)NC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C21H26F2N6O2/c1-2-17(30)29-8-5-13(6-9-29)26-16-12-25-19-18(28-16)15(11-24-19)20(31)27-14-4-3-7-21(22,23)10-14/h2,11-14H,1,3-10H2,(H,24,25)(H,26,28)(H,27,31)
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316743
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(4,4,4-trifl...)
Show SMILES FC(F)(F)CCCNC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C19H23F3N6O2/c1-2-15(29)28-8-4-12(5-9-28)26-14-11-25-17-16(27-14)13(10-24-17)18(30)23-7-3-6-19(20,21)22/h2,10-12H,1,3-9H2,(H,23,30)(H,24,25)(H,26,27)
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316515
PNG
(US9617258, Example 3)
Show SMILES Clc1c[nH]c2ncnc(N[C@@H]3CCCN(C3)C(=O)C=C)c12
Show InChI InChI=1S/C14H16ClN5O/c1-2-11(21)20-5-3-4-9(7-20)19-14-12-10(15)6-16-13(12)17-8-18-14/h2,6,8-9H,1,3-5,7H2,(H2,16,17,18,19)/t9-/m1/s1
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316746
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(3-fluorocyc...)
Show SMILES FC1CC(C1)NC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C19H23FN6O2/c1-2-16(27)26-5-3-12(4-6-26)23-15-10-22-18-17(25-15)14(9-21-18)19(28)24-13-7-11(20)8-13/h2,9-13H,1,3-8H2,(H,21,22)(H,23,25)(H,24,28)
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316774
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(cyclopentyl...)
Show SMILES C=CC(=O)N1CCC(CC1)Nc1cnc2[nH]cc(C(=O)NCC3CCCC3)c2n1
Show InChI InChI=1S/C21H28N6O2/c1-2-18(28)27-9-7-15(8-10-27)25-17-13-23-20-19(26-17)16(12-22-20)21(29)24-11-14-5-3-4-6-14/h2,12-15H,1,3-11H2,(H,22,23)(H,24,29)(H,25,26)
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50394588
PNG
(CHEMBL2164210)
Show SMILES CONC(=O)N(Cc1ccsc1)C1CCN(CC1)[C@H](C)CCNC(=O)c1c(C)cc(nc1Cl)C#N
Show InChI InChI=1S/C24H31ClN6O3S/c1-16-12-19(13-26)28-22(25)21(16)23(32)27-8-4-17(2)30-9-5-20(6-10-30)31(24(33)29-34-3)14-18-7-11-35-15-18/h7,11-12,15,17,20H,4-6,8-10,14H2,1-3H3,(H,27,32)(H,29,33)/t17-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, and LTR-beta-gal construct assessed as inhibition of infusion to HIV ...


ACS Med Chem Lett 3: 216-221 (2012)


Article DOI: 10.1021/ml2002604
BindingDB Entry DOI: 10.7270/Q2T43V6M
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50394596
PNG
(CHEMBL2164202)
Show SMILES C[C@H](CCNC(=O)c1c(C)cc(Cl)nc1C)N1CCC(CC1)N(Cc1ccsc1)C(=O)CN1CCOC1=O
Show InChI InChI=1S/C27H36ClN5O4S/c1-18-14-23(28)30-20(3)25(18)26(35)29-8-4-19(2)31-9-5-22(6-10-31)33(15-21-7-13-38-17-21)24(34)16-32-11-12-37-27(32)36/h7,13-14,17,19,22H,4-6,8-12,15-16H2,1-3H3,(H,29,35)/t19-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, and LTR-beta-gal construct assessed as inhibition of infusion to HIV ...


ACS Med Chem Lett 3: 216-221 (2012)


Article DOI: 10.1021/ml2002604
BindingDB Entry DOI: 10.7270/Q2T43V6M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316745
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(3-cyanoprop...)
Show SMILES C=CC(=O)N1CCC(CC1)Nc1cnc2[nH]cc(C(=O)NCCCC#N)c2n1
Show InChI InChI=1S/C19H23N7O2/c1-2-16(27)26-9-5-13(6-10-26)24-15-12-23-18-17(25-15)14(11-22-18)19(28)21-8-4-3-7-20/h2,11-13H,1,3-6,8-10H2,(H,21,28)(H,22,23)(H,24,25)
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50394601
PNG
(CHEMBL2164217)
Show SMILES C[C@H](CCNC(=O)c1c(C)cc(Cl)nc1C)N1CCC(CC1)N(Cc1ccsc1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C28H35ClN6O2S/c1-19-15-25(29)32-21(3)26(19)27(36)31-11-6-20(2)34-12-7-24(8-13-34)35(17-22-9-14-38-18-22)28(37)33-23-5-4-10-30-16-23/h4-5,9-10,14-16,18,20,24H,6-8,11-13,17H2,1-3H3,(H,31,36)(H,33,37)/t20-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 receptor expressed in P4R5 cells co-expressing CD4, and LTR-beta-gal construct assessed as inhibition of infusion to HIV ...


ACS Med Chem Lett 3: 216-221 (2012)


Article DOI: 10.1021/ml2002604
BindingDB Entry DOI: 10.7270/Q2T43V6M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316776
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(2-methylpro...)
Show SMILES CC(C)CNC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C19H26N6O2/c1-4-16(26)25-7-5-13(6-8-25)23-15-11-21-18-17(24-15)14(10-20-18)19(27)22-9-12(2)3/h4,10-13H,1,5-9H2,2-3H3,(H,20,21)(H,22,27)(H,23,24)
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316530
PNG
(US9617258, Example 18)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]cc(Cl)c12
Show InChI InChI=1S/C15H18ClN5O/c1-3-12(22)21-7-10(5-4-9(21)2)20-15-13-11(16)6-17-14(13)18-8-19-15/h3,6,8-10H,1,4-5,7H2,2H3,(H2,17,18,19,20)/t9-,10+/m0/s1
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316782
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-cyclohexyl-5...)
Show SMILES C=CC(=O)N1CCC(CC1)Nc1cnc2[nH]cc(C(=O)NC3CCCCC3)c2n1
Show InChI InChI=1S/C21H28N6O2/c1-2-18(28)27-10-8-15(9-11-27)24-17-13-23-20-19(26-17)16(12-22-20)21(29)25-14-6-4-3-5-7-14/h2,12-15H,1,3-11H2,(H,22,23)(H,24,26)(H,25,29)
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316784
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-cyclobutyl-5...)
Show SMILES C=CC(=O)N1CCC(CC1)Nc1cnc2[nH]cc(C(=O)NC3CCC3)c2n1
Show InChI InChI=1S/C19H24N6O2/c1-2-16(26)25-8-6-13(7-9-25)22-15-11-21-18-17(24-15)14(10-20-18)19(27)23-12-4-3-5-12/h2,10-13H,1,3-9H2,(H,20,21)(H,22,24)(H,23,27)
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316786
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(2,2-difluor...)
Show SMILES CC(F)(F)CNC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C18H22F2N6O2/c1-3-14(27)26-6-4-11(5-7-26)24-13-9-22-16-15(25-13)12(8-21-16)17(28)23-10-18(2,19)20/h3,8-9,11H,1,4-7,10H2,2H3,(H,21,22)(H,23,28)(H,24,25)
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316792
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(1-cycloprop...)
Show SMILES CC(NC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12)C1CC1
Show InChI InChI=1S/C20H26N6O2/c1-3-17(27)26-8-6-14(7-9-26)24-16-11-22-19-18(25-16)15(10-21-19)20(28)23-12(2)13-4-5-13/h3,10-14H,1,4-9H2,2H3,(H,21,22)(H,23,28)(H,24,25)
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316794
PNG
(2-{[(3R,4R)-1-acryloyl-3-fluoropiperidin-4-yl]amin...)
Show SMILES CC(C)NC(=O)c1c[nH]c2ncc(N[C@@H]3CCN(C[C@H]3F)C(=O)C=C)nc12
Show InChI InChI=1S/C18H23FN6O2/c1-4-15(26)25-6-5-13(12(19)9-25)23-14-8-21-17-16(24-14)11(7-20-17)18(27)22-10(2)3/h4,7-8,10,12-13H,1,5-6,9H2,2-3H3,(H,20,21)(H,22,27)(H,23,24)/t12-,13-/m1/s1
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316836
PNG
(US9617258, Example 339)
Show SMILES CC(C)NC(=O)c1c[nH]c2ncc(OC3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C18H23N5O3/c1-4-15(24)23-7-5-12(6-8-23)26-14-10-20-17-16(22-14)13(9-19-17)18(25)21-11(2)3/h4,9-12H,1,5-8H2,2-3H3,(H,19,20)(H,21,25)
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316673
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(propan-2-yl...)
Show SMILES CC(C)NC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C18H24N6O2/c1-4-15(25)24-7-5-12(6-8-24)22-14-10-20-17-16(23-14)13(9-19-17)18(26)21-11(2)3/h4,9-12H,1,5-8H2,2-3H3,(H,19,20)(H,21,26)(H,22,23)
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316714
PNG
(1-{4-[(7-phenyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)amin...)
Show SMILES C=CC(=O)N1CCC(CC1)Nc1cnc2[nH]cc(-c3ccccc3)c2n1
Show InChI InChI=1S/C20H21N5O/c1-2-18(26)25-10-8-15(9-11-25)23-17-13-22-20-19(24-17)16(12-21-20)14-6-4-3-5-7-14/h2-7,12-13,15H,1,8-11H2,(H,21,22)(H,23,24)
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316716
PNG
(1-(4-{[7-(2-fluoropyridin-4-yl)-5H-pyrrolo[2,3-b]p...)
Show SMILES Fc1cc(ccn1)-c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C19H19FN6O/c1-2-17(27)26-7-4-13(5-8-26)24-16-11-23-19-18(25-16)14(10-22-19)12-3-6-21-15(20)9-12/h2-3,6,9-11,13H,1,4-5,7-8H2,(H,22,23)(H,24,25)
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316736
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-[(1R,2R)-2-(...)
Show SMILES FC(F)(F)[C@@H]1C[C@H]1NC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C19H21F3N6O2/c1-2-15(29)28-5-3-10(4-6-28)25-14-9-24-17-16(27-14)11(8-23-17)18(30)26-13-7-12(13)19(20,21)22/h2,8-10,12-13H,1,3-7H2,(H,23,24)(H,25,27)(H,26,30)/t12-,13-/m1/s1
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316740
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-[(1R,2R)-2-f...)
Show SMILES F[C@@H]1CCC[C@H]1NC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C20H25FN6O2/c1-2-17(28)27-8-6-12(7-9-27)24-16-11-23-19-18(26-16)13(10-22-19)20(29)25-15-5-3-4-14(15)21/h2,10-12,14-15H,1,3-9H2,(H,22,23)(H,24,26)(H,25,29)/t14-,15-/m1/s1
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316741
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-[(3,3-difluo...)
Show SMILES FC1(F)CC(CNC(=O)c2c[nH]c3ncc(NC4CCN(CC4)C(=O)C=C)nc23)C1
Show InChI InChI=1S/C20H24F2N6O2/c1-2-16(29)28-5-3-13(4-6-28)26-15-11-24-18-17(27-15)14(10-23-18)19(30)25-9-12-7-20(21,22)8-12/h2,10-13H,1,3-9H2,(H,23,24)(H,25,30)(H,26,27)
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316744
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-[(2R)-4,4,4-...)
Show SMILES C[C@@H](CNC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12)CC(F)(F)F
Show InChI InChI=1S/C20H25F3N6O2/c1-3-16(30)29-6-4-13(5-7-29)27-15-11-25-18-17(28-15)14(10-24-18)19(31)26-9-12(2)8-20(21,22)23/h3,10-13H,1,4-9H2,2H3,(H,24,25)(H,26,31)(H,27,28)/t12-/m1/s1
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316747
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-[(1S,3R)-3-f...)
Show SMILES F[C@@H]1CC[C@@H](C1)NC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C20H25FN6O2/c1-2-17(28)27-7-5-13(6-8-27)24-16-11-23-19-18(26-16)15(10-22-19)20(29)25-14-4-3-12(21)9-14/h2,10-14H,1,3-9H2,(H,22,23)(H,24,26)(H,25,29)/t12-,14+/m1/s1
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316748
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(3,3-difluor...)
Show SMILES FC1(F)CC(C1)NC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C19H22F2N6O2/c1-2-15(28)27-5-3-11(4-6-27)24-14-10-23-17-16(26-14)13(9-22-17)18(29)25-12-7-19(20,21)8-12/h2,9-12H,1,3-8H2,(H,22,23)(H,24,26)(H,25,29)
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316750
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-[(1S,3S)-3-f...)
Show SMILES F[C@H]1CC[C@@H](C1)NC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C20H25FN6O2/c1-2-17(28)27-7-5-13(6-8-27)24-16-11-23-19-18(26-16)15(10-22-19)20(29)25-14-4-3-12(21)9-14/h2,10-14H,1,3-9H2,(H,22,23)(H,24,26)(H,25,29)/t12-,14-/m0/s1
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316754
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-[(1R,2S)-2-f...)
Show SMILES F[C@H]1CCC[C@H]1NC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C20H25FN6O2/c1-2-17(28)27-8-6-12(7-9-27)24-16-11-23-19-18(26-16)13(10-22-19)20(29)25-15-5-3-4-14(15)21/h2,10-12,14-15H,1,3-9H2,(H,22,23)(H,24,26)(H,25,29)/t14-,15+/m0/s1
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316758
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(4,4,4-trifl...)
Show SMILES CC(CNC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12)CC(F)(F)F
Show InChI InChI=1S/C20H25F3N6O2/c1-3-16(30)29-6-4-13(5-7-29)27-15-11-25-18-17(28-15)14(10-24-18)19(31)26-9-12(2)8-20(21,22)23/h3,10-13H,1,4-9H2,2H3,(H,24,25)(H,26,31)(H,27,28)
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316761
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(2,2-difluor...)
Show SMILES FC1(F)CCCCC1NC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C21H26F2N6O2/c1-2-17(30)29-9-6-13(7-10-29)26-16-12-25-19-18(28-16)14(11-24-19)20(31)27-15-5-3-4-8-21(15,22)23/h2,11-13,15H,1,3-10H2,(H,24,25)(H,26,28)(H,27,31)
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316764
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(3,3-difluor...)
Show SMILES FC1(F)CCC(C1)NC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C20H24F2N6O2/c1-2-16(29)28-7-4-12(5-8-28)25-15-11-24-18-17(27-15)14(10-23-18)19(30)26-13-3-6-20(21,22)9-13/h2,10-13H,1,3-9H2,(H,23,24)(H,25,27)(H,26,30)
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316765
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(8-cyanoocty...)
Show SMILES C=CC(=O)N1CCC(CC1)Nc1cnc2[nH]cc(C(=O)NCCCCCCCCC#N)c2n1
Show InChI InChI=1S/C24H33N7O2/c1-2-21(32)31-14-10-18(11-15-31)29-20-17-28-23-22(30-20)19(16-27-23)24(33)26-13-9-7-5-3-4-6-8-12-25/h2,16-18H,1,3-11,13-15H2,(H,26,33)(H,27,28)(H,29,30)
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316766
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(2-cyanoethy...)
Show SMILES C=CC(=O)N1CCC(CC1)Nc1cnc2[nH]cc(C(=O)NCCC#N)c2n1
Show InChI InChI=1S/C18H21N7O2/c1-2-15(26)25-8-4-12(5-9-25)23-14-11-22-17-16(24-14)13(10-21-17)18(27)20-7-3-6-19/h2,10-12H,1,3-5,7-9H2,(H,20,27)(H,21,22)(H,23,24)
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316767
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-[(1S,3S)-3-(...)
Show SMILES C=CC(=O)N1CCC(CC1)Nc1cnc2[nH]cc(C(=O)N[C@H]3CCC[C@H](CC#N)C3)c2n1
Show InChI InChI=1S/C23H29N7O2/c1-2-20(31)30-10-7-16(8-11-30)27-19-14-26-22-21(29-19)18(13-25-22)23(32)28-17-5-3-4-15(12-17)6-9-24/h2,13-17H,1,3-8,10-12H2,(H,25,26)(H,27,29)(H,28,32)/t15-,17+/m1/s1
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316768
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-[(2R)-1 -cya...)
Show SMILES CC[C@H](CC#N)NC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C20H25N7O2/c1-3-13(5-8-21)25-20(29)15-11-22-19-18(15)26-16(12-23-19)24-14-6-9-27(10-7-14)17(28)4-2/h4,11-14H,2-3,5-7,9-10H2,1H3,(H,22,23)(H,24,26)(H,25,29)/t13-/m1/s1
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Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316773
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-butyl-5H-pyr...)
Show SMILES CCCCNC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C19H26N6O2/c1-3-5-8-20-19(27)14-11-21-18-17(14)24-15(12-22-18)23-13-6-9-25(10-7-13)16(26)4-2/h4,11-13H,2-3,5-10H2,1H3,(H,20,27)(H,21,22)(H,23,24)
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50359487
PNG
(CHEMBL1926893)
Show SMILES COc1ccc(cc1)N(Cc1cnccc1C)C1CCN(CC1)[C@H](C)CCNC(=O)c1c(C)cc(Cl)nc1C
Show InChI InChI=1S/C31H40ClN5O2/c1-21-10-14-33-19-25(21)20-37(26-6-8-28(39-5)9-7-26)27-12-16-36(17-13-27)23(3)11-15-34-31(38)30-22(2)18-29(32)35-24(30)4/h6-10,14,18-19,23,27H,11-13,15-17,20H2,1-5H3,(H,34,38)/t23-/m1/s1
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PubMed
n/an/a 0.200n/an/an/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cel...


Bioorg Med Chem Lett 21: 6950-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.133
BindingDB Entry DOI: 10.7270/Q2GM87RZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316513
PNG
(US9617258, Example 1)
Show SMILES C=CC(=O)N1CCC[C@H](C1)Nc1ccnc2[nH]cc(C#N)c12
Show InChI InChI=1S/C16H17N5O/c1-2-14(22)21-7-3-4-12(10-21)20-13-5-6-18-16-15(13)11(8-17)9-19-16/h2,5-6,9,12H,1,3-4,7,10H2,(H2,18,19,20)/t12-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316514
PNG
(US9617258, Example 2)
Show SMILES Clc1c[nH]c2nccc(N[C@@H]3CCCN(C3)C(=O)C=C)c12
Show InChI InChI=1S/C15H17ClN4O/c1-2-13(21)20-7-3-4-10(9-20)19-12-5-6-17-15-14(12)11(16)8-18-15/h2,5-6,8,10H,1,3-4,7,9H2,(H2,17,18,19)/t10-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316778
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-[(2R)-pentan...)
Show SMILES CCC[C@@H](C)NC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C20H28N6O2/c1-4-6-13(3)23-20(28)15-11-21-19-18(15)25-16(12-22-19)24-14-7-9-26(10-8-14)17(27)5-2/h5,11-14H,2,4,6-10H2,1,3H3,(H,21,22)(H,23,28)(H,24,25)/t13-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316780
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-(2-methylbut...)
Show SMILES CCC(C)(C)NC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C20H28N6O2/c1-5-16(27)26-9-7-13(8-10-26)23-15-12-22-18-17(24-15)14(11-21-18)19(28)25-20(3,4)6-2/h5,11-13H,1,6-10H2,2-4H3,(H,21,22)(H,23,24)(H,25,28)
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n/an/a<0.300n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316556
PNG
(1-{(3R)-3-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-y...)
Show SMILES CCc1c[nH]c2ncnc(N[C@@H]3CCCN(C3)C(=O)C=C)c12
Show InChI InChI=1S/C16H21N5O/c1-3-11-8-17-15-14(11)16(19-10-18-15)20-12-6-5-7-21(9-12)13(22)4-2/h4,8,10,12H,2-3,5-7,9H2,1H3,(H2,17,18,19,20)/t12-/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316787
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-cyclopentyl-...)
Show SMILES C=CC(=O)N1CCC(CC1)Nc1cnc2[nH]cc(C(=O)NC3CCCC3)c2n1
Show InChI InChI=1S/C20H26N6O2/c1-2-17(27)26-9-7-14(8-10-26)23-16-12-22-19-18(25-16)15(11-21-19)20(28)24-13-5-3-4-6-13/h2,11-14H,1,3-10H2,(H,21,22)(H,23,25)(H,24,28)
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316789
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-[(2S)-butan-...)
Show SMILES CC[C@H](C)NC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C19H26N6O2/c1-4-12(3)22-19(27)14-10-20-18-17(14)24-15(11-21-18)23-13-6-8-25(9-7-13)16(26)5-2/h5,10-13H,2,4,6-9H2,1,3H3,(H,20,21)(H,22,27)(H,23,24)/t12-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316793
PNG
(2-[(1-acryloylpiperidin-4-yl)amino]-N-[(2R)-butan-...)
Show SMILES CC[C@@H](C)NC(=O)c1c[nH]c2ncc(NC3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C19H26N6O2/c1-4-12(3)22-19(27)14-10-20-18-17(14)24-15(11-21-18)23-13-6-8-25(9-7-13)16(26)5-2/h5,10-13H,2,4,6-9H2,1,3H3,(H,20,21)(H,22,27)(H,23,24)/t12-/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM316821
PNG
(2-[(1-acryloyl-4-methylpiperidin-4-yl)amino]-N-(pr...)
Show SMILES CC(C)NC(=O)c1c[nH]c2ncc(NC3(C)CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C19H26N6O2/c1-5-15(26)25-8-6-19(4,7-9-25)24-14-11-21-17-16(23-14)13(10-20-17)18(27)22-12(2)3/h5,10-12H,1,6-9H2,2-4H3,(H,20,21)(H,22,27)(H,23,24)
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO...


US Patent US9617258 (2017)

More data for this
Ligand-Target Pair
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