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Compile Data Set for Download or QSAR

Found 248 hits with Last Name = 'mitton-fry' and Initial = 'm'   
Target
(Institution)
LigandTarget
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
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50395921
PNG
(CHEMBL2164511)
Show SMILES C[C@@](CCc1cc(on1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1S/C15H18N2O5S/c1-15(14(18)16-19,23(2,20)21)9-8-12-10-13(22-17-12)11-6-4-3-5-7-11/h3-7,10,19H,8-9H2,1-2H3,(H,16,18)/t15-/m1/s1
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n/an/a 0.511n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 6832-8 (2012)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50395911
PNG
(CHEMBL2164521)
Show SMILES C[C@@](CCn1cc(nn1)-c1ccc(Cl)cc1F)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1S/C14H16ClFN4O4S/c1-14(13(21)18-22,25(2,23)24)5-6-20-8-12(17-19-20)10-4-3-9(15)7-11(10)16/h3-4,7-8,22H,5-6H2,1-2H3,(H,18,21)/t14-/m1/s1
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n/an/a 0.657n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 6832-8 (2012)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50395920
PNG
(CHEMBL2164512)
Show SMILES C[C@@](CCn1cc(nn1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1S/C14H18N4O4S/c1-14(13(19)16-20,23(2,21)22)8-9-18-10-12(15-17-18)11-6-4-3-5-7-11/h3-7,10,20H,8-9H2,1-2H3,(H,16,19)/t14-/m1/s1
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n/an/a 0.850n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 6832-8 (2012)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50395910
PNG
(CHEMBL2164522)
Show SMILES C[C@@](CCn1cc(nn1)-c1ccc(Cl)c(F)c1)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1S/C14H16ClFN4O4S/c1-14(13(21)18-22,25(2,23)24)5-6-20-8-12(17-19-20)9-3-4-10(15)11(16)7-9/h3-4,7-8,22H,5-6H2,1-2H3,(H,18,21)/t14-/m1/s1
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n/an/a 0.912n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 6832-8 (2012)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159770
PNG
(US9035074, 21)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N1CCC(CC1)c1cc[nH]n1)c1ncnc2[nH]ccc12
Show InChI InChI=1/C19H26N8O2S/c1-26(19-16-2-6-20-18(16)21-12-22-19)15-10-14(11-15)25-30(28,29)27-8-4-13(5-9-27)17-3-7-23-24-17/h2-3,6-7,12-15,25H,4-5,8-11H2,1H3,(H,23,24)(H,20,21,22)/t14-,15+
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50395909
PNG
(CHEMBL2164523)
Show SMILES COc1ccc(-c2cn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)nn2)c(F)c1
Show InChI InChI=1S/C15H19FN4O5S/c1-15(14(21)18-22,26(3,23)24)6-7-20-9-13(17-19-20)11-5-4-10(25-2)8-12(11)16/h4-5,8-9,22H,6-7H2,1-3H3,(H,18,21)/t15-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 6832-8 (2012)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50395908
PNG
(CHEMBL2164524)
Show SMILES Cc1ccc(cc1)-c1cn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)nn1
Show InChI InChI=1S/C15H20N4O4S/c1-11-4-6-12(7-5-11)13-10-19(18-16-13)9-8-15(2,14(20)17-21)24(3,22)23/h4-7,10,21H,8-9H2,1-3H3,(H,17,20)/t15-/m1/s1
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n/an/a 1.39n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 6832-8 (2012)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50395919
PNG
(CHEMBL2164513)
Show SMILES C[C@@](CCn1cc(cn1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1S/C15H19N3O4S/c1-15(14(19)17-20,23(2,21)22)8-9-18-11-13(10-16-18)12-6-4-3-5-7-12/h3-7,10-11,20H,8-9H2,1-2H3,(H,17,19)/t15-/m1/s1
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n/an/a 1.61n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 6832-8 (2012)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50395907
PNG
(CHEMBL2164525)
Show SMILES C[C@@](CCn1cc(nn1)-c1ccc(Cl)c(Cl)c1)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1S/C14H16Cl2N4O4S/c1-14(13(21)18-22,25(2,23)24)5-6-20-8-12(17-19-20)9-3-4-10(15)11(16)7-9/h3-4,7-8,22H,5-6H2,1-2H3,(H,18,21)/t14-/m1/s1
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n/an/a 1.67n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 6832-8 (2012)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50395906
PNG
(CHEMBL2164526)
Show SMILES C[C@@](CCn1cc(nn1)-c1ccc(F)c(F)c1)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1S/C14H16F2N4O4S/c1-14(13(21)18-22,25(2,23)24)5-6-20-8-12(17-19-20)9-3-4-10(15)11(16)7-9/h3-4,7-8,22H,5-6H2,1-2H3,(H,18,21)/t14-/m1/s1
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n/an/a 1.87n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 6832-8 (2012)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50395905
PNG
(CHEMBL2164184)
Show SMILES C[C@@](CCn1cc(nn1)-c1cccc(Cl)c1Cl)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1S/C14H16Cl2N4O4S/c1-14(13(21)18-22,25(2,23)24)6-7-20-8-11(17-19-20)9-4-3-5-10(15)12(9)16/h3-5,8,22H,6-7H2,1-2H3,(H,18,21)/t14-/m1/s1
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n/an/a 1.95n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 6832-8 (2012)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50395902
PNG
(CHEMBL2164187)
Show SMILES COc1ccc(-c2cc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)no2)c(F)c1
Show InChI InChI=1S/C16H19FN2O6S/c1-16(15(20)18-21,26(3,22)23)7-6-10-8-14(25-19-10)12-5-4-11(24-2)9-13(12)17/h4-5,8-9,21H,6-7H2,1-3H3,(H,18,20)/t16-/m1/s1
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n/an/a 2.32n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 6832-8 (2012)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50395901
PNG
(CHEMBL2164188)
Show SMILES CC(CCc1cc(on1)-c1cccc(Cl)c1Cl)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1S/C15H16Cl2N2O5S/c1-15(14(20)18-21,25(2,22)23)7-6-9-8-12(24-19-9)10-4-3-5-11(16)13(10)17/h3-5,8,21H,6-7H2,1-2H3,(H,18,20)
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n/an/a 2.66n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 6832-8 (2012)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50395898
PNG
(CHEMBL2164191)
Show SMILES Cc1ccc(cc1)-c1cc(CCC(C)(C(=O)NO)S(C)(=O)=O)on1
Show InChI InChI=1S/C16H20N2O5S/c1-11-4-6-12(7-5-11)14-10-13(23-18-14)8-9-16(2,15(19)17-20)24(3,21)22/h4-7,10,20H,8-9H2,1-3H3,(H,17,19)
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n/an/a 2.93n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 6832-8 (2012)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50395917
PNG
(CHEMBL2164515)
Show SMILES CC(CCc1cn(nn1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1S/C14H18N4O4S/c1-14(13(19)16-20,23(2,21)22)9-8-11-10-18(17-15-11)12-6-4-3-5-7-12/h3-7,10,20H,8-9H2,1-2H3,(H,16,19)
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 6832-8 (2012)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159756
PNG
(PF-02384554 | US9035074, 8)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)c1cc(ccn1)C#N)c1ncnc2[nH]ccc12
Show InChI InChI=1/C17H17N7O2S/c1-24(17-14-3-5-20-16(14)21-10-22-17)13-7-12(8-13)23-27(25,26)15-6-11(9-18)2-4-19-15/h2-6,10,12-13,23H,7-8H2,1H3,(H,20,21,22)/t12-,13+
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50395918
PNG
(CHEMBL2164514)
Show SMILES C[C@@](CCc1cc(no1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1S/C15H18N2O5S/c1-15(14(18)16-19,23(2,20)21)9-8-12-10-13(17-22-12)11-6-4-3-5-7-11/h3-7,10,19H,8-9H2,1-2H3,(H,16,18)/t15-/m1/s1
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n/an/a 3.02n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 6832-8 (2012)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159769
PNG
(US9035074, 20)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N1CC(C1)C#N)c1ncnc2[nH]ccc12
Show InChI InChI=1/C15H19N7O2S/c1-21(15-13-2-3-17-14(13)18-9-19-15)12-4-11(5-12)20-25(23,24)22-7-10(6-16)8-22/h2-3,9-12,20H,4-5,7-8H2,1H3,(H,17,18,19)/t11-,12+
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159786
PNG
(US9035074, 36)
Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)c2ccc(F)c(Cl)c2)C1)c1ncnc2[nH]ccc12
Show InChI InChI=1/C18H18ClFN4O2S/c1-24(18-14-4-5-21-17(14)22-10-23-18)12-6-11(7-12)9-27(25,26)13-2-3-16(20)15(19)8-13/h2-5,8,10-12H,6-7,9H2,1H3,(H,21,22,23)/t11-,12+
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50395897
PNG
(CHEMBL2164192)
Show SMILES COc1ccc(-c2cc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)on2)c(F)c1
Show InChI InChI=1S/C16H19FN2O6S/c1-16(15(20)18-21,26(3,22)23)7-6-11-9-14(19-25-11)12-5-4-10(24-2)8-13(12)17/h4-5,8-9,21H,6-7H2,1-3H3,(H,18,20)/t16-/m1/s1
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n/an/a 4.40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 6832-8 (2012)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159788
PNG
(US9035074, 38)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)c1cnc(C)s1)c1ncnc2[nH]ccc12
Show InChI InChI=1/C15H18N6O2S2/c1-9-17-7-13(24-9)25(22,23)20-10-5-11(6-10)21(2)15-12-3-4-16-14(12)18-8-19-15/h3-4,7-8,10-11,20H,5-6H2,1-2H3,(H,16,18,19)/t10-,11+
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n/an/a 4.60n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50395904
PNG
(CHEMBL2164185)
Show SMILES COc1ccc(-c2cn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)nn2)c(Cl)c1
Show InChI InChI=1S/C15H19ClN4O5S/c1-15(14(21)18-22,26(3,23)24)6-7-20-9-13(17-19-20)11-5-4-10(25-2)8-12(11)16/h4-5,8-9,22H,6-7H2,1-3H3,(H,18,21)/t15-/m1/s1
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n/an/a 4.71n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 6832-8 (2012)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159761
PNG
(US9035074, 13)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)C1CC(F)(F)C1)c1ncnc2[nH]ccc12
Show InChI InChI=1/C15H19F2N5O2S/c1-22(14-12-2-3-18-13(12)19-8-20-14)10-4-9(5-10)21-25(23,24)11-6-15(16,17)7-11/h2-3,8-11,21H,4-7H2,1H3,(H,18,19,20)/t9-,10+
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159765
PNG
(US9035074, 17A)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N1CC[C@H](C1)C#N)c1ncnc2[nH]ccc12
Show InChI InChI=1/C16H21N7O2S/c1-22(16-14-2-4-18-15(14)19-10-20-16)13-6-12(7-13)21-26(24,25)23-5-3-11(8-17)9-23/h2,4,10-13,21H,3,5-7,9H2,1H3,(H,18,19,20)/t11-,12-,13+/s2
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159777
PNG
(US9035074, 28)
Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)N2CC[C@H](C2)C#N)C1)c1ncnc2[nH]ccc12
Show InChI InChI=1/C17H22N6O2S/c1-22(17-15-2-4-19-16(15)20-11-21-17)14-6-13(7-14)10-26(24,25)23-5-3-12(8-18)9-23/h2,4,11-14H,3,5-7,9-10H2,1H3,(H,19,20,21)/t12-,13-,14+/s2
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159782
PNG
(US9035074, 33)
Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)CC2CC(F)(F)C2)C1)c1ncnc2[nH]ccc12
Show InChI InChI=1/C17H22F2N4O2S/c1-23(16-14-2-3-20-15(14)21-10-22-16)13-4-11(5-13)8-26(24,25)9-12-6-17(18,19)7-12/h2-3,10-13H,4-9H2,1H3,(H,20,21,22)/t11-,13+
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50395896
PNG
(CHEMBL2164193)
Show SMILES COc1cccc(-c2cc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)on2)c1F
Show InChI InChI=1S/C16H19FN2O6S/c1-16(15(20)18-21,26(3,22)23)8-7-10-9-12(19-25-10)11-5-4-6-13(24-2)14(11)17/h4-6,9,21H,7-8H2,1-3H3,(H,18,20)/t16-/m1/s1
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n/an/a 5.32n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 6832-8 (2012)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159750
PNG
(US9035074, 4B)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)[C@H]1C[C@H](CC#N)C1)c1ncnc2[nH]ccc12
Show InChI InChI=1/C17H22N6O2S/c1-23(17-15-3-5-19-16(15)20-10-21-17)13-8-12(9-13)22-26(24,25)14-6-11(7-14)2-4-18/h3,5,10-14,22H,2,6-9H2,1H3,(H,19,20,21)/t11-,12-,13+,14-
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n/an/a 6n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159752
PNG
(US9035074, 5)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)CC1(CC#N)COC1)c1ncnc2[nH]ccc12
Show InChI InChI=1/C17H22N6O3S/c1-23(16-14-2-5-19-15(14)20-11-21-16)13-6-12(7-13)22-27(24,25)10-17(3-4-18)8-26-9-17/h2,5,11-13,22H,3,6-10H2,1H3,(H,19,20,21)/t12-,13+
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n/an/a 6n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159760
PNG
(US9035074, 12)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)CC1CC(F)(F)C1)c1ncnc2[nH]ccc12
Show InChI InChI=1/C16H21F2N5O2S/c1-23(15-13-2-3-19-14(13)20-9-21-15)12-4-11(5-12)22-26(24,25)8-10-6-16(17,18)7-10/h2-3,9-12,22H,4-8H2,1H3,(H,19,20,21)/t11-,12+
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n/an/a 6n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159763
PNG
(US9035074, 15)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)C1CN(C1)C1CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1/C17H24N6O2S/c1-22(17-15-4-5-18-16(15)19-10-20-17)13-6-11(7-13)21-26(24,25)14-8-23(9-14)12-2-3-12/h4-5,10-14,21H,2-3,6-9H2,1H3,(H,18,19,20)/t11-,13+
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n/an/a 6n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159787
PNG
(US9035074, 37)
Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)c2cc(ccn2)C#N)C1)c1ncnc2[nH]ccc12
Show InChI InChI=1/C18H18N6O2S/c1-24(18-15-3-5-21-17(15)22-11-23-18)14-6-13(7-14)10-27(25,26)16-8-12(9-19)2-4-20-16/h2-5,8,11,13-14H,6-7,10H2,1H3,(H,21,22,23)/t13-,14+
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n/an/a 6n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159776
PNG
(US9035074, 26)
Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)N2CCC(O)(CC2)C(F)(F)F)C1)c1ncnc2[nH]ccc12
Show InChI InChI=1/C18H24F3N5O3S/c1-25(16-14-2-5-22-15(14)23-11-24-16)13-8-12(9-13)10-30(28,29)26-6-3-17(27,4-7-26)18(19,20)21/h2,5,11-13,27H,3-4,6-10H2,1H3,(H,22,23,24)/t12-,13+
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n/an/a 6n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50395900
PNG
(CHEMBL2164189)
Show SMILES CC(CCc1cc(on1)-c1cccc(F)c1)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1S/C15H17FN2O5S/c1-15(14(19)17-20,24(2,21)22)7-6-12-9-13(23-18-12)10-4-3-5-11(16)8-10/h3-5,8-9,20H,6-7H2,1-2H3,(H,17,19)
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n/an/a 6.75n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 6832-8 (2012)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50395895
PNG
(CHEMBL2164194)
Show SMILES CC(CCc1cc(no1)-c1cccc(F)c1F)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1S/C15H16F2N2O5S/c1-15(14(20)18-21,25(2,22)23)7-6-9-8-12(19-24-9)10-4-3-5-11(16)13(10)17/h3-5,8,21H,6-7H2,1-2H3,(H,18,20)
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n/an/a 6.81n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 6832-8 (2012)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159772
PNG
(US9035074, 23)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N1C[C@H]2C[C@]2(C1)C#N)c1ncnc2[nH]ccc12
Show InChI InChI=1/C17H21N7O2S/c1-23(16-14-2-3-19-15(14)20-10-21-16)13-4-12(5-13)22-27(25,26)24-7-11-6-17(11,8-18)9-24/h2-3,10-13,22H,4-7,9H2,1H3,(H,19,20,21)/t11-,12-,13+,17-/s2
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n/an/a 8n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50395903
PNG
(CHEMBL2164186)
Show SMILES C[C@@](CCn1cc(nn1)-c1cccc(F)c1F)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1S/C14H16F2N4O4S/c1-14(13(21)18-22,25(2,23)24)6-7-20-8-11(17-19-20)9-4-3-5-10(15)12(9)16/h3-5,8,22H,6-7H2,1-2H3,(H,18,21)/t14-/m1/s1
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n/an/a 8.08n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 6832-8 (2012)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50395899
PNG
(CHEMBL2164190)
Show SMILES CC(CCc1cc(on1)-c1ccccc1F)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1S/C15H17FN2O5S/c1-15(14(19)17-20,24(2,21)22)8-7-10-9-13(23-18-10)11-5-3-4-6-12(11)16/h3-6,9,20H,7-8H2,1-2H3,(H,17,19)
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n/an/a 8.31n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 6832-8 (2012)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159775
PNG
(US9035074, 25)
Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)N2CCC(F)(F)CC2)C1)c1ncnc2[nH]ccc12
Show InChI InChI=1/C17H23F2N5O2S/c1-23(16-14-2-5-20-15(14)21-11-22-16)13-8-12(9-13)10-27(25,26)24-6-3-17(18,19)4-7-24/h2,5,11-13H,3-4,6-10H2,1H3,(H,20,21,22)/t12-,13+
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n/an/a 9n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159779
PNG
(US9035074, 30)
Show SMILES CCCCS(=O)(=O)C[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12
Show InChI InChI=1/C16H24N4O2S/c1-3-4-7-23(21,22)10-12-8-13(9-12)20(2)16-14-5-6-17-15(14)18-11-19-16/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,17,18,19)/t12-,13+
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n/an/a 9n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159783
PNG
(US9035074, 34B)
Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)[C@H]2CC[C@@H](C2)C#N)C1)c1ncnc2[nH]ccc12
Show InChI InChI=1/C18H23N5O2S/c1-23(18-16-4-5-20-17(16)21-11-22-18)14-6-13(7-14)10-26(24,25)15-3-2-12(8-15)9-19/h4-5,11-15H,2-3,6-8,10H2,1H3,(H,20,21,22)/t12-,13-,14+,15-/s2
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n/an/a 9n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM185700
PNG
(US9161939, 1a | US9271981, 1a)
Show SMILES CNS(=O)(=O)C[C@H]1CC[C@@H](CC1)N(C)c1ncnc2[nH]ccc12
Show InChI InChI=1/C15H23N5O2S/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19)/t11-,12-
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US Patent
n/an/a 9.53n/an/an/an/an/an/a



Zoetis Services LLC

US Patent


Assay Description
Methods: A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK-2 and JAK-3) or the IRS-1 peptide (JAK-1 and Tyk...


US Patent US9161939 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM185700
PNG
(US9161939, 1a | US9271981, 1a)
Show SMILES CNS(=O)(=O)C[C@H]1CC[C@@H](CC1)N(C)c1ncnc2[nH]ccc12
Show InChI InChI=1/C15H23N5O2S/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19)/t11-,12-
PDB

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n/an/a 9.53n/an/an/an/an/an/a



Zoetis Services LLC

US Patent


Assay Description
Methods: A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK-2 and JAK-3) or the IRS-1 peptide (JAK-1 and Tyk...


US Patent US9271981 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159766
PNG
(US9035074, 17B)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N1CC[C@@H](C1)C#N)c1ncnc2[nH]ccc12
Show InChI InChI=1/C16H21N7O2S/c1-22(16-14-2-4-18-15(14)19-10-20-16)13-6-12(7-13)21-26(24,25)23-5-3-11(8-17)9-23/h2,4,10-13,21H,3,5-7,9H2,1H3,(H,18,19,20)/t11-,12-,13+/s2
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US Patent
n/an/a 13n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50395916
PNG
(CHEMBL2164516)
Show SMILES CC(CCc1cnn(c1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O
Show InChI InChI=1S/C15H19N3O4S/c1-15(14(19)17-20,23(2,21)22)9-8-12-10-16-18(11-12)13-6-4-3-5-7-13/h3-7,10-11,20H,8-9H2,1-2H3,(H,17,19)
PDB
MMDB

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Article
PubMed
n/an/a 13.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC


Bioorg Med Chem Lett 22: 6832-8 (2012)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159781
PNG
(US9035074, 32)
Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)CCC2CC2)C1)c1ncnc2[nH]ccc12
Show InChI InChI=1/C17H24N4O2S/c1-21(17-15-4-6-18-16(15)19-11-20-17)14-8-13(9-14)10-24(22,23)7-5-12-2-3-12/h4,6,11-14H,2-3,5,7-10H2,1H3,(H,18,19,20)/t13-,14+
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n/an/a 14n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159749
PNG
(US9035074, 3)
Show SMILES CC(C)CS(=O)(=O)N[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12
Show InChI InChI=1/C15H23N5O2S/c1-10(2)8-23(21,22)19-11-6-12(7-11)20(3)15-13-4-5-16-14(13)17-9-18-15/h4-5,9-12,19H,6-8H2,1-3H3,(H,16,17,18)/t11-,12+
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n/an/a 14n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159755
PNG
(US9035074, 7B)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)[C@H]1C[C@](C)(CC#N)C1)c1ncnc2[nH]ccc12
Show InChI InChI=1/C18H24N6O2S/c1-18(4-5-19)9-14(10-18)27(25,26)23-12-7-13(8-12)24(2)17-15-3-6-20-16(15)21-11-22-17/h3,6,11-14,23H,4,7-10H2,1-2H3,(H,20,21,22)/t12-,13+,14-,18-
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US Patent
n/an/a 16n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159773
PNG
(US9035074, 27)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N1C[C@@H]2C[C@@]2(C1)C#N)c1ncnc2[nH]ccc12
Show InChI InChI=1/C17H21N7O2S/c1-23(16-14-2-3-19-15(14)20-10-21-16)13-4-12(5-13)22-27(25,26)24-7-11-6-17(11,8-18)9-24/h2-3,10-13,22H,4-7,9H2,1H3,(H,19,20,21)/t11-,12-,13+,17-/s2
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n/an/a 17n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159778
PNG
(US9035074, 29)
Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)N2CC[C@@H](C2)C#N)C1)c1ncnc2[nH]ccc12
Show InChI InChI=1/C17H22N6O2S/c1-22(17-15-2-4-19-16(15)20-11-21-17)14-6-13(7-14)10-26(24,25)23-5-3-12(8-18)9-23/h2,4,11-14H,3,5-7,9-10H2,1H3,(H,19,20,21)/t12-,13-,14+/s2
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n/an/a 17n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)

More data for this
Ligand-Target Pair
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