BindingDB logo
myBDB logout

Patent code US9328099

Compile Data Set for Download or QSAR

Found 1336 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229018
PNG
(US9328099, 11-2)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(nc1)-c1cn[nH]c1)C1(CC#N)CCN(CC1)C(=O)OCC(F)(F)F
Show InChI InChI=1S/C22H22F3N9O3/c23-22(24,25)13-37-20(36)33-7-4-21(3-6-26,5-8-33)34-12-16(18(27)35)19(32-34)31-15-1-2-17(28-11-15)14-9-29-30-10-14/h1-2,9-12H,3-5,7-8,13H2,(H2,27,35)(H,29,30)(H,31,32)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0100n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229453
PNG
(US9328099, 40-85)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)S(=O)(=O)C(F)F)C1(CC#N)CCC(CC1)NCC(F)(F)F
Show InChI InChI=1S/C21H23F5N6O3S/c22-19(23)36(34,35)15-3-1-14(2-4-15)30-18-16(17(28)33)11-32(31-18)20(9-10-27)7-5-13(6-8-20)29-12-21(24,25)26/h1-4,11,13,19,29H,5-9,12H2,(H2,28,33)(H,30,31)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0200n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229507
PNG
(US9328099, 46)
Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)[C@]1(CC#N)CCN(C[C@@H]1F)C(=O)OCC(F)F |r|
Show InChI InChI=1S/C19H19F4N7O3/c20-13-9-29(18(32)33-10-14(21)22)6-3-19(13,2-4-24)30-8-12(16(25)31)17(28-30)27-11-1-5-26-15(23)7-11/h1,5,7-8,13-14H,2-3,6,9-10H2,(H2,25,31)(H,26,27,28)/t13-,19+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0300n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM228240
PNG
(US9328099, 40-63)
Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCC(CC1)Nc1ccc(F)cc1F |(3.23,-5.21,;4,-3.88,;5.54,-3.88,;3.23,-2.55,;3.71,-1.08,;2.46,-.18,;1.22,-1.08,;1.69,-2.55,;.6,-3.64,;-.89,-3.24,;-1.28,-1.75,;-2.77,-1.35,;-3.86,-2.44,;-3.46,-3.93,;-4.49,-5.07,;-1.97,-4.33,;2.46,1.36,;3.79,2.13,;3.79,3.67,;3.79,5.21,;1.13,.59,;-.21,1.36,;-.21,2.9,;1.13,3.67,;2.46,2.9,;-1.54,3.67,;-2.87,2.9,;-2.87,1.36,;-4.21,.59,;-5.54,1.36,;-6.87,.59,;-5.54,2.9,;-4.21,3.67,;-4.21,5.21,)|
Show InChI InChI=1S/C23H22F3N7O/c24-14-1-2-19(18(25)11-14)30-15-3-6-23(7-4-15,8-9-27)33-13-17(21(28)34)22(32-33)31-16-5-10-29-20(26)12-16/h1-2,5,10-13,15,30H,3-4,6-8H2,(H2,28,34)(H,29,31,32)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0300n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229016
PNG
(US9328099, 11-1)
Show SMILES Cn1cc(cn1)-c1ccc(Nc2nn(cc2C(N)=O)C2(CC#N)CCN(CC2)C(=O)OCC(F)(F)F)cn1
Show InChI InChI=1S/C23H24F3N9O3/c1-33-12-15(10-30-33)18-3-2-16(11-29-18)31-20-17(19(28)36)13-35(32-20)22(4-7-27)5-8-34(9-6-22)21(37)38-14-23(24,25)26/h2-3,10-13H,4-6,8-9,14H2,1H3,(H2,28,36)(H,31,32)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0300n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229484
PNG
(US9328099, 41-10)
Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCC(CC1)NCc1ccccc1Cl |(-6.09,3.23,;-4.75,4,;-4.75,5.54,;-3.42,3.23,;-1.95,3.71,;-1.05,2.46,;-1.95,1.22,;-3.42,1.69,;-4.75,.92,;-4.75,-.62,;-3.42,-1.39,;-3.42,-2.93,;-4.75,-3.7,;-6.09,-2.93,;-7.42,-3.7,;-6.09,-1.39,;.49,2.46,;1.26,3.79,;2.8,3.79,;4.34,3.79,;-.28,1.13,;.49,-.21,;2.03,-.21,;2.8,1.13,;2.03,2.46,;2.8,-1.54,;4.34,-1.54,;5.11,-2.87,;4.34,-4.21,;5.11,-5.54,;6.65,-5.54,;7.42,-4.21,;6.65,-2.87,;7.42,-1.54,)|
Show InChI InChI=1S/C24H25ClFN7O/c25-20-4-2-1-3-16(20)14-30-17-5-8-24(9-6-17,10-11-27)33-15-19(22(28)34)23(32-33)31-18-7-12-29-21(26)13-18/h1-4,7,12-13,15,17,30H,5-6,8-10,14H2,(H2,28,34)(H,29,31,32)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0300n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229418
PNG
(US9328099, 40-33)
Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCC(CC1)Nc1ccc(F)cc1F |(3.9,-5.21,;4.67,-3.88,;6.21,-3.88,;3.9,-2.55,;4.37,-1.08,;3.13,-.18,;1.88,-1.08,;2.36,-2.55,;1.27,-3.64,;-.22,-3.24,;-.62,-1.75,;-2.1,-1.35,;-3.19,-2.44,;-2.8,-3.93,;-3.88,-5.02,;-1.31,-4.33,;3.13,1.36,;4.46,2.13,;4.46,3.67,;4.46,5.21,;1.79,.59,;.46,1.36,;.46,2.9,;1.79,3.67,;3.13,2.9,;-.87,3.67,;-2.21,2.9,;-2.21,1.36,;-3.54,.59,;-4.87,1.36,;-6.21,.59,;-4.87,2.9,;-3.54,3.67,;-3.54,5.21,)|
Show InChI InChI=1S/C23H22F3N7O/c24-14-1-2-19(18(25)11-14)30-15-3-6-23(7-4-15,8-9-27)33-13-17(21(28)34)22(32-33)31-16-5-10-29-20(26)12-16/h1-2,5,10-13,15,30H,3-4,6-8H2,(H2,28,34)(H,29,31,32)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0300n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229452
PNG
(US9328099, 40-84)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)S(=O)(=O)C(F)F)C1(CC#N)CCC(CC1)NCC(F)F
Show InChI InChI=1S/C21H24F4N6O3S/c22-17(23)11-28-13-5-7-21(8-6-13,9-10-26)31-12-16(18(27)32)19(30-31)29-14-1-3-15(4-2-14)35(33,34)20(24)25/h1-4,12-13,17,20,28H,5-9,11H2,(H2,27,32)(H,29,30)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0400n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229460
PNG
(US9328099, 40-92)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(F)cc1)C1(CC#N)CCC(CC1)NCc1ccccc1
Show InChI InChI=1S/C25H27FN6O/c26-19-6-8-21(9-7-19)30-24-22(23(28)33)17-32(31-24)25(14-15-27)12-10-20(11-13-25)29-16-18-4-2-1-3-5-18/h1-9,17,20,29H,10-14,16H2,(H2,28,33)(H,30,31)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0400n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229159
PNG
(US9328099, 22-70)
Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCN(Cc2cccc(O)c2)CC1
Show InChI InChI=1S/C23H24FN7O2/c24-20-13-17(4-9-27-20)28-22-19(21(26)33)15-31(29-22)23(5-8-25)6-10-30(11-7-23)14-16-2-1-3-18(32)12-16/h1-4,9,12-13,15,32H,5-7,10-11,14H2,(H2,26,33)(H,27,28,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0400n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229406
PNG
(US9328099, 40-17)
Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCC(CC1)Nc1ccccc1F |(3.23,-5.21,;4,-3.88,;5.54,-3.88,;3.23,-2.55,;3.71,-1.08,;2.46,-.18,;1.22,-1.08,;1.69,-2.55,;.6,-3.64,;-.89,-3.24,;-1.28,-1.75,;-2.77,-1.35,;-3.86,-2.44,;-3.46,-3.93,;-4.55,-5.02,;-1.97,-4.33,;2.46,1.36,;3.79,2.13,;3.79,3.67,;3.79,5.21,;1.13,.59,;-.21,1.36,;-.21,2.9,;1.13,3.67,;2.46,2.9,;-1.54,3.67,;-2.87,2.9,;-2.87,1.36,;-4.21,.59,;-5.54,1.36,;-5.54,2.9,;-4.21,3.67,;-4.21,5.21,)|
Show InChI InChI=1S/C23H23F2N7O/c24-18-3-1-2-4-19(18)29-15-5-8-23(9-6-15,10-11-26)32-14-17(21(27)33)22(31-32)30-16-7-12-28-20(25)13-16/h1-4,7,12-15,29H,5-6,8-10H2,(H2,27,33)(H,28,30,31)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0400n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM228958
PNG
(US9328099, 6-4)
Show SMILES CC(C)(C)OC(=O)N1CC[C@@](CC#N)([C@H](F)C1)n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1 |r|
Show InChI InChI=1S/C22H26F2N6O3/c1-21(2,3)33-20(32)29-11-9-22(8-10-25,17(24)13-29)30-12-16(18(26)31)19(28-30)27-15-6-4-14(23)5-7-15/h4-7,12,17H,8-9,11,13H2,1-3H3,(H2,26,31)(H,27,28)/t17-,22+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0500n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM228241
PNG
(US9328099, 40-64)
Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCC(CC1)Nc1cccc(F)c1 |(3.23,-5.21,;4,-3.88,;5.54,-3.88,;3.23,-2.55,;3.71,-1.08,;2.46,-.18,;1.22,-1.08,;1.69,-2.55,;.6,-3.64,;-.89,-3.24,;-1.28,-1.75,;-2.77,-1.35,;-3.86,-2.44,;-3.46,-3.93,;-4.49,-5.07,;-1.97,-4.33,;2.46,1.36,;3.79,2.13,;3.79,3.67,;3.79,5.21,;1.13,.59,;-.21,1.36,;-.21,2.9,;1.13,3.67,;2.46,2.9,;-1.54,3.67,;-2.87,2.9,;-2.87,1.36,;-4.21,.59,;-5.54,1.36,;-5.54,2.9,;-6.87,3.67,;-4.21,3.67,)|
Show InChI InChI=1S/C23H23F2N7O/c24-15-2-1-3-17(12-15)29-16-4-7-23(8-5-16,9-10-26)32-14-19(21(27)33)22(31-32)30-18-6-11-28-20(25)13-18/h1-3,6,11-14,16,29H,4-5,7-9H2,(H2,27,33)(H,28,30,31)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0500n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229502
PNG
(US9328099, 43-4)
Show SMILES CC(F)(F)C(=O)N1CC[C@](CC#N)([C@@H](F)C1)n1cc(C(N)=O)c(Nc2ccc(F)nc2)n1 |r|
Show InChI InChI=1S/C19H19F4N7O2/c1-18(22,23)17(32)29-7-5-19(4-6-24,13(20)10-29)30-9-12(15(25)31)16(28-30)27-11-2-3-14(21)26-8-11/h2-3,8-9,13H,4-5,7,10H2,1H3,(H2,25,31)(H,27,28)/t13-,19+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0500n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229469
PNG
(US9328099, 40-102)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)S(=O)(=O)C(F)F)C1(CC#N)CCC(CC1)Nc1ccccc1
Show InChI InChI=1S/C25H26F2N6O3S/c26-24(27)37(35,36)20-8-6-18(7-9-20)31-23-21(22(29)34)16-33(32-23)25(14-15-28)12-10-19(11-13-25)30-17-4-2-1-3-5-17/h1-9,16,19,24,30H,10-14H2,(H2,29,34)(H,31,32)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0500n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM228238
PNG
(US9328099, 40-61)
Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCC(CC1)Nc1ccc(Cl)cc1 |(3.23,-5.21,;4,-3.88,;5.54,-3.88,;3.23,-2.55,;3.71,-1.08,;2.46,-.18,;1.22,-1.08,;1.69,-2.55,;.6,-3.64,;-.89,-3.24,;-1.28,-1.75,;-2.77,-1.35,;-3.86,-2.44,;-3.46,-3.93,;-4.49,-5.07,;-1.97,-4.33,;2.46,1.36,;3.79,2.13,;3.79,3.67,;3.79,5.21,;1.13,.59,;-.21,1.36,;-.21,2.9,;1.13,3.67,;2.46,2.9,;-1.54,3.67,;-2.87,2.9,;-4.21,3.67,;-5.54,2.9,;-5.54,1.36,;-6.87,.59,;-4.21,.59,;-2.87,1.36,)|
Show InChI InChI=1S/C23H23ClFN7O/c24-15-1-3-16(4-2-15)29-17-5-8-23(9-6-17,10-11-26)32-14-19(21(27)33)22(31-32)30-18-7-12-28-20(25)13-18/h1-4,7,12-14,17,29H,5-6,8-10H2,(H2,27,33)(H,28,30,31)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0600n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229454
PNG
(US9328099, 40-86)
Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCC(CC1)Nc1ccccc1 |(-7.09,2.62,;-5.61,3.02,;-5.21,4.51,;-4.52,1.93,;-3.05,2.41,;-2.15,1.16,;-3.05,-.09,;-4.52,.39,;-5.61,-.7,;-5.21,-2.19,;-6.3,-3.28,;-5.9,-4.76,;-4.41,-5.16,;-3.32,-4.07,;-1.83,-4.47,;-3.72,-2.58,;-.61,1.16,;-1.38,2.49,;-.61,3.83,;.16,5.16,;.16,2.49,;1.7,2.49,;2.47,1.16,;1.7,-.17,;.16,-.17,;4.01,1.16,;4.78,2.49,;6.32,2.49,;7.09,3.83,;6.32,5.16,;4.78,5.16,;4.01,3.83,)|
Show InChI InChI=1S/C23H24FN7O/c24-20-14-18(8-13-27-20)29-22-19(21(26)32)15-31(30-22)23(11-12-25)9-6-17(7-10-23)28-16-4-2-1-3-5-16/h1-5,8,13-15,17,28H,6-7,9-11H2,(H2,26,32)(H,27,29,30)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0600n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229098
PNG
(US9328099, 22-9)
Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCN(Cc2ccccc2F)CC1
Show InChI InChI=1S/C23H23F2N7O/c24-19-4-2-1-3-16(19)14-31-11-7-23(6-9-26,8-12-31)32-15-18(21(27)33)22(30-32)29-17-5-10-28-20(25)13-17/h1-5,10,13,15H,6-8,11-12,14H2,(H2,27,33)(H,28,29,30)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0600n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229009
PNG
(US9328099, 10-3)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(nc1)C(O)C(F)(F)F)C1(CC#N)CCN(CC1)C(=O)OCC(F)(F)F
Show InChI InChI=1S/C21H21F6N7O4/c22-20(23,24)11-38-18(37)33-7-4-19(3-6-28,5-8-33)34-10-13(16(29)36)17(32-34)31-12-1-2-14(30-9-12)15(35)21(25,26)27/h1-2,9-10,15,35H,3-5,7-8,11H2,(H2,29,36)(H,31,32)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0600n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM228943
PNG
(US9328099, 3-51)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(F)cc1)C1(CC#N)CCN(CC1)c1cccnc1F
Show InChI InChI=1S/C22H21F2N7O/c23-15-3-5-16(6-4-15)28-21-17(20(26)32)14-31(29-21)22(7-10-25)8-12-30(13-9-22)18-2-1-11-27-19(18)24/h1-6,11,14H,7-9,12-13H2,(H2,26,32)(H,28,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0600n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229414
PNG
(US9328099, 40-29)
Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCC(CC1)Nc1cccc(Cl)c1 |(3.9,-5.21,;4.67,-3.88,;6.21,-3.88,;3.9,-2.55,;4.37,-1.08,;3.13,-.18,;1.88,-1.08,;2.36,-2.55,;1.27,-3.64,;-.22,-3.24,;-.62,-1.75,;-2.1,-1.35,;-3.19,-2.44,;-2.8,-3.93,;-3.88,-5.02,;-1.31,-4.33,;3.13,1.36,;4.46,2.13,;4.46,3.67,;4.46,5.21,;1.79,.59,;.46,1.36,;.46,2.9,;1.79,3.67,;3.13,2.9,;-.87,3.67,;-2.21,2.9,;-2.21,1.36,;-3.54,.59,;-4.87,1.36,;-4.87,2.9,;-6.21,3.67,;-3.54,3.67,)|
Show InChI InChI=1S/C23H23ClFN7O/c24-15-2-1-3-17(12-15)29-16-4-7-23(8-5-16,9-10-26)32-14-19(21(27)33)22(31-32)30-18-6-11-28-20(25)13-18/h1-3,6,11-14,16,29H,4-5,7-9H2,(H2,27,33)(H,28,30,31)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0700n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229200
PNG
(US9328099, 30-27)
Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCN(CC1)C(=O)OCC(F)F
Show InChI InChI=1S/C19H20F3N7O3/c20-14(21)11-32-18(31)28-7-3-19(2-5-23,4-8-28)29-10-13(16(24)30)17(27-29)26-12-1-6-25-15(22)9-12/h1,6,9-10,14H,2-4,7-8,11H2,(H2,24,30)(H,25,26,27)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0700n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229099
PNG
(US9328099, 22-10)
Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCN(Cc2cccc(F)c2)CC1
Show InChI InChI=1S/C23H23F2N7O/c24-17-3-1-2-16(12-17)14-31-10-6-23(5-8-26,7-11-31)32-15-19(21(27)33)22(30-32)29-18-4-9-28-20(25)13-18/h1-4,9,12-13,15H,5-7,10-11,14H2,(H2,27,33)(H,28,29,30)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0700n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229411
PNG
(US9328099, 40-26)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)S(=O)(=O)C(F)F)C1(CC#N)CCC(CC1)NC1CCOCC1
Show InChI InChI=1S/C24H30F2N6O4S/c25-23(26)37(34,35)19-3-1-16(2-4-19)30-22-20(21(28)33)15-32(31-22)24(11-12-27)9-5-17(6-10-24)29-18-7-13-36-14-8-18/h1-4,15,17-18,23,29H,5-11,13-14H2,(H2,28,33)(H,30,31)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0800n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229485
PNG
(US9328099, 41-11)
Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCC(CC1)NCc1ccccc1F |(-6.09,3.23,;-4.75,4,;-4.75,5.54,;-3.42,3.23,;-1.95,3.71,;-1.05,2.46,;-1.95,1.22,;-3.42,1.69,;-4.75,.92,;-4.75,-.62,;-3.42,-1.39,;-3.42,-2.93,;-4.75,-3.7,;-6.09,-2.93,;-7.42,-3.7,;-6.09,-1.39,;.49,2.46,;1.26,3.79,;2.8,3.79,;4.34,3.79,;-.28,1.13,;.49,-.21,;2.03,-.21,;2.8,1.13,;2.03,2.46,;2.8,-1.54,;4.34,-1.54,;5.11,-2.87,;4.34,-4.21,;5.11,-5.54,;6.65,-5.54,;7.42,-4.21,;6.65,-2.87,;7.42,-1.54,)|
Show InChI InChI=1S/C24H25F2N7O/c25-20-4-2-1-3-16(20)14-30-17-5-8-24(9-6-17,10-11-27)33-15-19(22(28)34)23(32-33)31-18-7-12-29-21(26)13-18/h1-4,7,12-13,15,17,30H,5-6,8-10,14H2,(H2,28,34)(H,29,31,32)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0800n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229405
PNG
(US9328099, 40-15)
Show SMILES CN(C1CCC(CC#N)(CC1)n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1)c1ccccc1 |(-1.54,5.21,;-1.54,3.67,;-.21,2.9,;-.21,1.36,;1.13,.59,;2.46,1.36,;3.79,2.13,;3.79,3.67,;3.79,5.21,;2.46,2.9,;1.13,3.67,;2.46,-.18,;3.71,-1.08,;3.23,-2.55,;4,-3.88,;3.23,-5.21,;5.54,-3.88,;1.69,-2.55,;.6,-3.64,;-.89,-3.24,;-1.28,-1.75,;-2.77,-1.35,;-3.86,-2.44,;-3.46,-3.93,;-4.55,-5.02,;-1.97,-4.33,;1.22,-1.08,;-2.87,2.9,;-4.21,3.67,;-5.54,2.9,;-5.54,1.36,;-4.21,.59,;-2.87,1.36,)|
Show InChI InChI=1S/C24H26FN7O/c1-31(18-5-3-2-4-6-18)19-7-10-24(11-8-19,12-13-26)32-16-20(22(27)33)23(30-32)29-17-9-14-28-21(25)15-17/h2-6,9,14-16,19H,7-8,10-12H2,1H3,(H2,27,33)(H,28,29,30)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0800n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229165
PNG
(US9328099, 25)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(F)cc1)C1(CC#N)CCN(CC1)c1ccccn1
Show InChI InChI=1S/C22H22FN7O/c23-16-4-6-17(7-5-16)27-21-18(20(25)31)15-30(28-21)22(8-11-24)9-13-29(14-10-22)19-3-1-2-12-26-19/h1-7,12,15H,8-10,13-14H2,(H2,25,31)(H,27,28)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0800n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229471
PNG
(US9328099, 40-105)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)S(=O)(=O)C(F)F)C1(CC#N)CCC(CC1)N1CC(F)C1
Show InChI InChI=1S/C22H25F3N6O3S/c23-14-11-30(12-14)16-5-7-22(8-6-16,9-10-26)31-13-18(19(27)32)20(29-31)28-15-1-3-17(4-2-15)35(33,34)21(24)25/h1-4,13-14,16,21H,5-9,11-12H2,(H2,27,32)(H,28,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0800n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM228981
PNG
(US9328099, 9-16)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC#N)(CC1)n1cc(C(N)=O)c(Nc2ccc(cc2)S(=O)(=O)C(F)F)n1
Show InChI InChI=1S/C23H28F2N6O5S/c1-22(2,3)36-21(33)30-12-9-23(8-11-26,10-13-30)31-14-17(18(27)32)19(29-31)28-15-4-6-16(7-5-15)37(34,35)20(24)25/h4-7,14,20H,8-10,12-13H2,1-3H3,(H2,27,32)(H,28,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0900n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229388
PNG
(US9328099, 39-1)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(Cl)cc1)C1(CC#N)CCC(CC1)N1CC(F)C1 |(-6.12,5.39,;-6.12,3.85,;-7.46,3.08,;-4.79,3.08,;-3.33,3.56,;-2.42,2.31,;-3.33,1.06,;-4.79,1.54,;-6.12,.77,;-6.12,-.77,;-7.46,-1.54,;-7.46,-3.08,;-6.12,-3.85,;-6.12,-5.39,;-4.79,-3.08,;-4.79,-1.54,;-.88,2.31,;-2.06,3.3,;-1.79,4.82,;-1.53,6.33,;-.11,.98,;1.43,.98,;2.2,2.31,;1.43,3.64,;-.11,3.64,;3.74,2.31,;4.83,1.22,;5.92,2.31,;7.46,2.31,;4.83,3.4,)|
Show InChI InChI=1S/C21H24ClFN6O/c22-14-1-3-16(4-2-14)26-20-18(19(25)30)13-29(27-20)21(9-10-24)7-5-17(6-8-21)28-11-15(23)12-28/h1-4,13,15,17H,5-9,11-12H2,(H2,25,30)(H,26,27)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0900n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229473
PNG
(US9328099, 40-108)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(F)cc1)[C@]1(CC#N)CC[C@@H](CC1)NCc1ccccc1 |r,wU:22.27,16.17,(-8.25,3.36,;-6.76,3.76,;-6.36,5.25,;-5.67,2.67,;-4.21,3.15,;-3.3,1.9,;-4.21,.66,;-5.67,1.13,;-6.76,.04,;-6.36,-1.44,;-7.45,-2.53,;-7.05,-4.02,;-5.56,-4.42,;-5.17,-5.91,;-4.48,-3.33,;-4.87,-1.84,;-1.76,1.9,;-2.53,3.24,;-1.76,4.57,;-.99,5.91,;-.99,.57,;.55,.57,;1.32,1.9,;.55,3.24,;-.99,3.24,;2.86,1.9,;3.63,3.24,;5.17,3.24,;5.94,1.9,;7.48,1.9,;8.25,3.24,;7.48,4.57,;5.94,4.57,)|
Show InChI InChI=1S/C25H27FN6O/c26-19-6-8-21(9-7-19)30-24-22(23(28)33)17-32(31-24)25(14-15-27)12-10-20(11-13-25)29-16-18-4-2-1-3-5-18/h1-9,17,20,29H,10-14,16H2,(H2,28,33)(H,30,31)/t20-,25+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0900n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229463
PNG
(US9328099, 40-96)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(F)cc1)C1(CC#N)CCC(CC1)Nc1ccccc1
Show InChI InChI=1S/C24H25FN6O/c25-17-6-8-19(9-7-17)29-23-21(22(27)32)16-31(30-23)24(14-15-26)12-10-20(11-13-24)28-18-4-2-1-3-5-18/h1-9,16,20,28H,10-14H2,(H2,27,32)(H,29,30)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0900n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229478
PNG
(US9328099, 41-4)
Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCC(CC1)NCc1ccc(F)cc1F |(-6.09,3.9,;-4.75,4.67,;-4.75,6.21,;-3.42,3.9,;-1.95,4.37,;-1.05,3.13,;-1.95,1.88,;-3.42,2.36,;-4.75,1.59,;-4.75,.05,;-3.42,-.72,;-3.42,-2.26,;-4.75,-3.03,;-6.09,-2.26,;-7.42,-3.03,;-6.09,-.72,;.49,3.13,;1.26,4.46,;2.8,4.46,;4.34,4.46,;-.28,1.79,;.49,.46,;2.03,.46,;2.8,1.79,;2.03,3.13,;2.8,-.87,;4.34,-.87,;5.11,-2.21,;4.34,-3.54,;5.11,-4.87,;6.65,-4.87,;7.42,-6.21,;7.42,-3.54,;6.65,-2.21,;7.42,-.87,)|
Show InChI InChI=1S/C24H24F3N7O/c25-16-2-1-15(20(26)11-16)13-31-17-3-6-24(7-4-17,8-9-28)34-14-19(22(29)35)23(33-34)32-18-5-10-30-21(27)12-18/h1-2,5,10-12,14,17,31H,3-4,6-8,13H2,(H2,29,35)(H,30,32,33)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0900n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229404
PNG
(US9328099, 40-14 | US9328099, 40-44)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)S(=O)C(F)F)C1(CC#N)CCC(CC1)Nc1cccc(O)c1 |(4.42,-5.21,;5.19,-3.88,;6.73,-3.88,;4.42,-2.55,;4.9,-1.08,;3.65,-.18,;2.41,-1.08,;2.88,-2.55,;1.79,-3.64,;.31,-3.24,;-.09,-1.75,;-1.58,-1.35,;-2.67,-2.44,;-2.27,-3.93,;-.78,-4.33,;-4.16,-2.04,;-5.64,-1.64,;-5.25,-3.13,;-6.73,-2.73,;-4.85,-4.62,;3.65,1.36,;4.99,2.13,;4.99,3.67,;4.99,5.21,;2.32,.59,;.99,1.36,;.99,2.9,;2.32,3.67,;3.65,2.9,;-.35,3.67,;-1.68,2.9,;-1.68,1.36,;-3.02,.59,;-4.35,1.36,;-4.35,2.9,;-5.68,3.67,;-3.02,3.67,)|
Show InChI InChI=1S/C25H26F2N6O3S/c26-24(27)37(36)20-6-4-16(5-7-20)31-23-21(22(29)35)15-33(32-23)25(12-13-28)10-8-17(9-11-25)30-18-2-1-3-19(34)14-18/h1-7,14-15,17,24,30,34H,8-12H2,(H2,29,35)(H,31,32)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.100n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229157
PNG
(US9328099, 22-68)
Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCN(Cc2ccc(O)nc2)CC1
Show InChI InChI=1S/C22H23FN8O2/c23-18-11-16(3-8-26-18)28-21-17(20(25)33)14-31(29-21)22(4-7-24)5-9-30(10-6-22)13-15-1-2-19(32)27-12-15/h1-3,8,11-12,14H,4-6,9-10,13H2,(H2,25,33)(H,27,32)(H,26,28,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.100n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229310
PNG
(US9328099, 34-57)
Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCN(CC1)C(=O)CCC(F)(F)F
Show InChI InChI=1S/C20H21F4N7O2/c21-15-11-13(2-8-27-15)28-18-14(17(26)33)12-31(29-18)19(4-7-25)5-9-30(10-6-19)16(32)1-3-20(22,23)24/h2,8,11-12H,1,3-6,9-10H2,(H2,26,33)(H,27,28,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.100n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229149
PNG
(US9328099, 22-60)
Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCN(Cc2ccc(O)cc2)CC1
Show InChI InChI=1S/C23H24FN7O2/c24-20-13-17(5-10-27-20)28-22-19(21(26)33)15-31(29-22)23(6-9-25)7-11-30(12-8-23)14-16-1-3-18(32)4-2-16/h1-5,10,13,15,32H,6-8,11-12,14H2,(H2,26,33)(H,27,28,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.100n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229428
PNG
(US9328099, 40-50)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(F)cc1)C1(CC#N)CCC(CC1)Nc1cc(F)ccc1F |(3.23,-5.21,;4,-3.88,;5.54,-3.88,;3.23,-2.55,;3.71,-1.08,;2.46,-.18,;1.22,-1.08,;1.69,-2.55,;.6,-3.64,;-.89,-3.24,;-1.28,-1.75,;-2.77,-1.35,;-3.86,-2.44,;-5.35,-2.04,;-3.46,-3.93,;-1.97,-4.33,;2.46,1.36,;3.79,2.13,;3.79,3.67,;3.79,5.21,;1.13,.59,;-.21,1.36,;-.21,2.9,;1.13,3.67,;2.46,2.9,;-1.54,3.67,;-2.87,2.9,;-2.87,1.36,;-4.21,.59,;-4.21,-.95,;-5.54,1.36,;-5.54,2.9,;-4.21,3.67,;-4.21,5.21,)|
Show InChI InChI=1S/C24H23F3N6O/c25-15-1-4-17(5-2-15)31-23-19(22(29)34)14-33(32-23)24(11-12-28)9-7-18(8-10-24)30-21-13-16(26)3-6-20(21)27/h1-6,13-14,18,30H,7-11H2,(H2,29,34)(H,31,32)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.100n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM228301
PNG
(US9328099, 41-15)
Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCC(CC1)NCc1ccc(Cl)cc1 |(-6.09,4.56,;-4.75,5.33,;-4.75,6.87,;-3.42,4.56,;-1.95,5.04,;-1.05,3.79,;-1.95,2.55,;-3.42,3.02,;-4.75,2.25,;-4.75,.71,;-3.42,-.06,;-3.42,-1.6,;-4.75,-2.37,;-6.09,-1.6,;-7.42,-2.37,;-6.09,-.06,;.49,3.79,;1.26,5.13,;2.8,5.13,;4.34,5.13,;-.28,2.46,;.49,1.13,;2.03,1.13,;2.8,2.46,;2.03,3.79,;2.8,-.21,;4.34,-.21,;5.11,-1.54,;4.34,-2.87,;5.11,-4.21,;6.65,-4.21,;7.56,-5.45,;7.42,-2.87,;6.65,-1.54,)|
Show InChI InChI=1S/C24H25ClFN7O/c25-17-3-1-16(2-4-17)14-30-18-5-8-24(9-6-18,10-11-27)33-15-20(22(28)34)23(32-33)31-19-7-12-29-21(26)13-19/h1-4,7,12-13,15,18,30H,5-6,8-10,14H2,(H2,28,34)(H,29,31,32)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.100n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229416
PNG
(US9328099, 40-31)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)S(=O)(=O)C(F)F)C1(CC#N)CCC(CC1)N1CCC(F)(F)CC1 |(.62,5.31,;-.47,4.22,;-1.96,4.62,;-.07,2.73,;-.98,1.49,;-.07,.24,;1.39,.72,;1.39,2.26,;2.73,3.03,;4.06,2.26,;4.06,.72,;5.39,-.05,;6.73,.72,;6.73,2.26,;5.39,3.03,;8.06,-.05,;9.4,.72,;9.4,-.82,;8.06,-1.59,;9.4,-2.36,;6.73,-2.36,;-.47,-1.25,;.62,-2.33,;.22,-3.82,;-.18,-5.31,;-1.56,-.16,;-3.05,-.56,;-3.45,-2.04,;-2.36,-3.13,;-.87,-2.73,;-4.93,-2.44,;-6.02,-1.35,;-7.51,-1.75,;-7.91,-3.24,;-9.4,-2.84,;-9,-4.33,;-6.82,-4.33,;-5.33,-3.93,)|
Show InChI InChI=1S/C24H28F4N6O3S/c25-22(26)38(36,37)18-3-1-16(2-4-18)31-21-19(20(30)35)15-34(32-21)23(9-12-29)7-5-17(6-8-23)33-13-10-24(27,28)11-14-33/h1-4,15,17,22H,5-11,13-14H2,(H2,30,35)(H,31,32)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.100n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM229507
PNG
(US9328099, 46)
Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)[C@]1(CC#N)CCN(C[C@@H]1F)C(=O)OCC(F)F |r|
Show InChI InChI=1S/C19H19F4N7O3/c20-13-9-29(18(32)33-10-14(21)22)6-3-19(13,2-4-24)30-8-12(16(25)31)17(28-30)27-11-1-5-26-15(23)7-11/h1,5,7-8,13-14H,2-3,6,9-10H2,(H2,25,31)(H,26,27,28)/t13-,19+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.100n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM228969
PNG
(US9328099, 9-4)
Show SMILES CNC(=O)c1ccc(Nc2nn(cc2C(N)=O)C2(CC#N)CCN(CC2)C(=O)OC(C)(C)C)cc1
Show InChI InChI=1S/C24H31N7O4/c1-23(2,3)35-22(34)30-13-10-24(9-12-25,11-14-30)31-15-18(19(26)32)20(29-31)28-17-7-5-16(6-8-17)21(33)27-4/h5-8,15H,9-11,13-14H2,1-4H3,(H2,26,32)(H,27,33)(H,28,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.100n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229384
PNG
(US9328099, 38-44)
Show SMILES CC(C)NC(=O)N1CCC(CC#N)(CC1)n1cc(C(N)=O)c(Nc2ccc(cc2)S(=O)(=O)C(F)(F)F)n1
Show InChI InChI=1S/C22H26F3N7O4S/c1-14(2)28-20(34)31-11-8-21(7-10-26,9-12-31)32-13-17(18(27)33)19(30-32)29-15-3-5-16(6-4-15)37(35,36)22(23,24)25/h3-6,13-14H,7-9,11-12H2,1-2H3,(H2,27,33)(H,28,34)(H,29,30)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.100n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229293
PNG
(US9328099, 34-40)
Show SMILES CC(F)(F)C(=O)N1CCC(CC#N)(CC1)n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1
Show InChI InChI=1S/C19H20F3N7O2/c1-18(21,22)17(31)28-8-4-19(3-6-23,5-9-28)29-11-13(15(24)30)16(27-29)26-12-2-7-25-14(20)10-12/h2,7,10-11H,3-5,8-9H2,1H3,(H2,24,30)(H,25,26,27)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.100n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229385
PNG
(US9328099, 38-45)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)S(=O)(=O)C(F)(F)F)C1(CC#N)CCN(CC1)C(=O)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C26H23F3N8O4S/c27-26(28,29)42(40,41)20-7-5-18(6-8-20)33-23-21(22(32)38)16-37(35-23)25(9-12-30)10-13-36(14-11-25)24(39)34-19-3-1-17(15-31)2-4-19/h1-8,16H,9-11,13-14H2,(H2,32,38)(H,33,35)(H,34,39)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.100n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229160
PNG
(US9328099, 22-71)
Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCN(Cc2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C23H23ClFN7O/c24-17-3-1-16(2-4-17)14-31-11-7-23(6-9-26,8-12-31)32-15-19(21(27)33)22(30-32)29-18-5-10-28-20(25)13-18/h1-5,10,13,15H,6-8,11-12,14H2,(H2,27,33)(H,28,29,30)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.100n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229470
PNG
(US9328099, 40-103)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(F)cc1)C1(CC#N)CCC(CC1)Nc1ccccc1
Show InChI InChI=1S/C24H25FN6O/c25-17-6-8-19(9-7-17)29-23-21(22(27)32)16-31(30-23)24(14-15-26)12-10-20(11-13-24)28-18-4-2-1-3-5-18/h1-9,16,20,28H,10-14H2,(H2,27,32)(H,29,30)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.100n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM229490
PNG
(US9328099, 41-18)
Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCC(CC1)NCc1ccccc1 |(-6.09,3.23,;-4.75,4,;-4.75,5.54,;-3.42,3.23,;-1.95,3.71,;-1.05,2.46,;-1.95,1.22,;-3.42,1.69,;-4.75,.92,;-4.75,-.62,;-3.42,-1.39,;-3.42,-2.93,;-4.75,-3.7,;-6.09,-2.93,;-7.42,-3.7,;-6.09,-1.39,;.49,2.46,;1.26,3.79,;2.8,3.79,;4.34,3.79,;-.28,1.13,;.49,-.21,;2.03,-.21,;2.8,1.13,;2.03,2.46,;2.8,-1.54,;4.34,-1.54,;5.11,-2.87,;4.34,-4.21,;5.11,-5.54,;6.65,-5.54,;7.42,-4.21,;6.65,-2.87,)|
Show InChI InChI=1S/C24H26FN7O/c25-21-14-19(8-13-28-21)30-23-20(22(27)33)16-32(31-23)24(11-12-26)9-6-18(7-10-24)29-15-17-4-2-1-3-5-17/h1-5,8,13-14,16,18,29H,6-7,9-11,15H2,(H2,27,33)(H,28,30,31)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.100n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM229502
PNG
(US9328099, 43-4)
Show SMILES CC(F)(F)C(=O)N1CC[C@](CC#N)([C@@H](F)C1)n1cc(C(N)=O)c(Nc2ccc(F)nc2)n1 |r|
Show InChI InChI=1S/C19H19F4N7O2/c1-18(22,23)17(32)29-7-5-19(4-6-24,13(20)10-29)30-9-12(15(25)31)16(28-30)27-11-2-3-14(21)26-8-11/h2-3,8-9,13H,4-5,7,10H2,1H3,(H2,25,31)(H,27,28)/t13-,19+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.100n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM228916
PNG
(US9328099, 3-24)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(F)cc1)C1(CC#N)CCN(CC1)c1cncnc1
Show InChI InChI=1S/C21H21FN8O/c22-15-1-3-16(4-2-15)27-20-18(19(24)31)13-30(28-20)21(5-8-23)6-9-29(10-7-21)17-11-25-14-26-12-17/h1-4,11-14H,5-7,9-10H2,(H2,24,31)(H,27,28)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.100n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...

US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 1336 total )  |  Next  |  Last  >>
* indicates data uncertainty>20%