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Patent code US9637486

Compile Data Set for Download or QSAR
Found 28 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 BTK


(Homo sapiens (human))
BDBM326211
PNG
(3-[(3R)-1- acryloylpiperidin-3-yl]-1- (4-phenoxyph...)
Show SMILES Nc1nccc2c(nn(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C26H25N5O2/c1-2-23(32)30-16-6-7-18(17-30)24-22-14-15-28-26(27)25(22)31(29-24)19-10-12-21(13-11-19)33-20-8-4-3-5-9-20/h2-5,8-15,18H,1,6-7,16-17H2,(H2,27,28)/t18-/m1/s1
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n/an/a 0.660n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...


US Patent US9637486 (2017)

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


(Homo sapiens (human))
BDBM326205
PNG
((2R)-1-{(3R)-3-[7-amino- 1-(4-phenoxyphenyl)-1H- p...)
Show SMILES C[C@@H](O)C(=O)N1CCC[C@H](C1)c1nn(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccc12
Show InChI InChI=1S/C26H27N5O3/c1-17(32)26(33)30-15-5-6-18(16-30)23-22-13-14-28-25(27)24(22)31(29-23)19-9-11-21(12-10-19)34-20-7-3-2-4-8-20/h2-4,7-14,17-18,32H,5-6,15-16H2,1H3,(H2,27,28)/t17-,18-/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...


US Patent US9637486 (2017)

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


(Homo sapiens (human))
BDBM326212
PNG
(3-[(3R)-1-but-2- ynoylpiperidin-3-yl]-1-(4- phenox...)
Show SMILES CC#CC(=O)N1CCC[C@H](C1)c1nn(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccc12
Show InChI InChI=1S/C27H25N5O2/c1-2-7-24(33)31-17-6-8-19(18-31)25-23-15-16-29-27(28)26(23)32(30-25)20-11-13-22(14-12-20)34-21-9-4-3-5-10-21/h3-5,9-16,19H,6,8,17-18H2,1H3,(H2,28,29)/t19-/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...


US Patent US9637486 (2017)

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


(Homo sapiens (human))
BDBM325806
PNG
( (R)-(3-(7-amino-1-(4-phenoxyphenyl)-1H-pyrazolo[3...)
Show SMILES CC1(COC1)C(=O)N1CCC[C@H](C1)c1nn(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccc12
Show InChI InChI=1S/C28H29N5O3/c1-28(17-35-18-28)27(34)32-15-5-6-19(16-32)24-23-13-14-30-26(29)25(23)33(31-24)20-9-11-22(12-10-20)36-21-7-3-2-4-8-21/h2-4,7-14,19H,5-6,15-18H2,1H3,(H2,29,30)/t19-/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...


US Patent US9637486 (2017)

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


(Homo sapiens (human))
BDBM326004
PNG
(3-[(3R)-1-(3- methoxypropanoyl)piperidin- 3-yl]-1-...)
Show SMILES COCCC(=O)N1CCC[C@H](C1)c1nn(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccc12
Show InChI InChI=1S/C27H29N5O3/c1-34-17-14-24(33)31-16-5-6-19(18-31)25-23-13-15-29-27(28)26(23)32(30-25)20-9-11-22(12-10-20)35-21-7-3-2-4-8-21/h2-4,7-13,15,19H,5-6,14,16-18H2,1H3,(H2,28,29)/t19-/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...


US Patent US9637486 (2017)

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


(Homo sapiens (human))
BDBM325814
PNG
(1-(4-phenoxyphenyl)-3- [(3R)-1- propanoylpiperidin...)
Show SMILES CCC(=O)N1CCC[C@H](C1)c1nn(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccc12
Show InChI InChI=1S/C26H27N5O2/c1-2-23(32)30-16-6-7-18(17-30)24-22-14-15-28-26(27)25(22)31(29-24)19-10-12-21(13-11-19)33-20-8-4-3-5-9-20/h3-5,8-15,18H,2,6-7,16-17H2,1H3,(H2,27,28)/t18-/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...


US Patent US9637486 (2017)

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


(Homo sapiens (human))
BDBM326173
PNG
(3-[(3R)-1-acetylpiperidin- 3-yl]-1-(4- phenoxyphen...)
Show SMILES CC(=O)N1CCC[C@H](C1)c1nn(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccc12
Show InChI InChI=1S/C25H25N5O2/c1-17(31)29-15-5-6-18(16-29)23-22-13-14-27-25(26)24(22)30(28-23)19-9-11-21(12-10-19)32-20-7-3-2-4-8-20/h2-4,7-14,18H,5-6,15-16H2,1H3,(H2,26,27)/t18-/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...


US Patent US9637486 (2017)

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


(Homo sapiens (human))
BDBM326206
PNG
((2S)-1-{(3R)-3-[7-amino- 1-(4-phenoxyphenyl)-1H- p...)
Show SMILES C[C@H](O)C(=O)N1CCC[C@H](C1)c1nn(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccc12
Show InChI InChI=1S/C26H27N5O3/c1-17(32)26(33)30-15-5-6-18(16-30)23-22-13-14-28-25(27)24(22)31(29-23)19-9-11-21(12-10-19)34-20-7-3-2-4-8-20/h2-4,7-14,17-18,32H,5-6,15-16H2,1H3,(H2,27,28)/t17-,18+/m0/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...


US Patent US9637486 (2017)

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


(Homo sapiens (human))
BDBM326207
PNG
(3-{(3R)-1-[(1-methyl-1H- imidazol-5- yl)carbonyl]p...)
Show SMILES Cn1cncc1C(=O)N1CCC[C@H](C1)c1nn(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccc12
Show InChI InChI=1S/C28H27N7O2/c1-33-18-30-16-24(33)28(36)34-15-5-6-19(17-34)25-23-13-14-31-27(29)26(23)35(32-25)20-9-11-22(12-10-20)37-21-7-3-2-4-8-21/h2-4,7-14,16,18-19H,5-6,15,17H2,1H3,(H2,29,31)/t19-/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...


US Patent US9637486 (2017)

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


(Homo sapiens (human))
BDBM326043
PNG
(3-[(3R)-1- (methoxyacetyl)piperidin- 3-yl]-1-(4- p...)
Show SMILES COCC(=O)N1CCC[C@H](C1)c1nn(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccc12
Show InChI InChI=1S/C26H27N5O3/c1-33-17-23(32)30-15-5-6-18(16-30)24-22-13-14-28-26(27)25(22)31(29-24)19-9-11-21(12-10-19)34-20-7-3-2-4-8-20/h2-4,7-14,18H,5-6,15-17H2,1H3,(H2,27,28)/t18-/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...


US Patent US9637486 (2017)

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


(Homo sapiens (human))
BDBM326000
PNG
(1-({(3R)-3-[7-amino-1-(4- phenoxyphenyl)-1H- pyraz...)
Show SMILES Nc1nccc2c(nn(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C1(O)CC1
Show InChI InChI=1S/C27H27N5O3/c28-25-24-22(12-15-29-25)23(18-5-4-16-31(17-18)26(33)27(34)13-14-27)30-32(24)19-8-10-21(11-9-19)35-20-6-2-1-3-7-20/h1-3,6-12,15,18,34H,4-5,13-14,16-17H2,(H2,28,29)/t18-/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...


US Patent US9637486 (2017)

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


(Homo sapiens (human))
BDBM325929
PNG
(3-[(3R)-1- (cyclopropylcarbonyl) piperidin-3-yl]-1...)
Show SMILES Nc1nccc2c(nn(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C1CC1
Show InChI InChI=1S/C27H27N5O2/c28-26-25-23(14-15-29-26)24(19-5-4-16-31(17-19)27(33)18-8-9-18)30-32(25)20-10-12-22(13-11-20)34-21-6-2-1-3-7-21/h1-3,6-7,10-15,18-19H,4-5,8-9,16-17H2,(H2,28,29)/t19-/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...


US Patent US9637486 (2017)

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


(Homo sapiens (human))
BDBM326023
PNG
(3-{(3R)-1-[(1- methylcyclopropyl)carbon- yl]piperi...)
Show SMILES CC1(CC1)C(=O)N1CCC[C@H](C1)c1nn(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccc12
Show InChI InChI=1S/C28H29N5O2/c1-28(14-15-28)27(34)32-17-5-6-19(18-32)24-23-13-16-30-26(29)25(23)33(31-24)20-9-11-22(12-10-20)35-21-7-3-2-4-8-21/h2-4,7-13,16,19H,5-6,14-15,17-18H2,1H3,(H2,29,30)/t19-/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...


US Patent US9637486 (2017)

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


(Homo sapiens (human))
BDBM326200
PNG
(3-{(3R)-1-[(2- methoxyethoxy)acetyl] piperidin-3-y...)
Show SMILES COCCOCC(=O)N1CCC[C@H](C1)c1nn(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccc12
Show InChI InChI=1S/C28H31N5O4/c1-35-16-17-36-19-25(34)32-15-5-6-20(18-32)26-24-13-14-30-28(29)27(24)33(31-26)21-9-11-23(12-10-21)37-22-7-3-2-4-8-22/h2-4,7-14,20H,5-6,15-19H2,1H3,(H2,29,30)/t20-/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...


US Patent US9637486 (2017)

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


(Homo sapiens (human))
BDBM326204
PNG
(3-[(3R)-1- (ethoxyacetyl)piperidin-3- yl]-1-(4-phe...)
Show SMILES CCOCC(=O)N1CCC[C@H](C1)c1nn(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccc12
Show InChI InChI=1S/C27H29N5O3/c1-2-34-18-24(33)31-16-6-7-19(17-31)25-23-14-15-29-27(28)26(23)32(30-25)20-10-12-22(13-11-20)35-21-8-4-3-5-9-21/h3-5,8-15,19H,2,6-7,16-18H2,1H3,(H2,28,29)/t19-/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...


US Patent US9637486 (2017)

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


(Homo sapiens (human))
BDBM326068
PNG
(3-[(3R)-1- (cyclobutylcarbonyl) piperidin-3-yl]-1-...)
Show SMILES Nc1nccc2c(nn(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C1CCC1
Show InChI InChI=1S/C28H29N5O2/c29-27-26-24(15-16-30-27)25(20-8-5-17-32(18-20)28(34)19-6-4-7-19)31-33(26)21-11-13-23(14-12-21)35-22-9-2-1-3-10-22/h1-3,9-16,19-20H,4-8,17-18H2,(H2,29,30)/t20-/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...


US Patent US9637486 (2017)

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


(Homo sapiens (human))
BDBM326063
PNG
(3-[(3R)-1-(2- methylpropanoyl)piperidin- 3-yl]-1-(...)
Show SMILES CC(C)C(=O)N1CCC[C@H](C1)c1nn(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccc12
Show InChI InChI=1S/C27H29N5O2/c1-18(2)27(33)31-16-6-7-19(17-31)24-23-14-15-29-26(28)25(23)32(30-24)20-10-12-22(13-11-20)34-21-8-4-3-5-9-21/h3-5,8-15,18-19H,6-7,16-17H2,1-2H3,(H2,28,29)/t19-/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...


US Patent US9637486 (2017)

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


(Homo sapiens (human))
BDBM326215
PNG
(1-[4-(3-fluorophenoxy)phenyl]-3-{(3R,6S)-6-methyl-...)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C1(C)COC1)c1nn(-c2ccc(Oc3cccc(F)c3)cc2)c2c(N)nccc12
Show InChI InChI=1S/C29H30FN5O3/c1-18-6-7-19(15-34(18)28(36)29(2)16-37-17-29)25-24-12-13-32-27(31)26(24)35(33-25)21-8-10-22(11-9-21)38-23-5-3-4-20(30)14-23/h3-5,8-14,18-19H,6-7,15-17H2,1-2H3,(H2,31,32)/t18-,19+/m0/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...


US Patent US9637486 (2017)

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


(Homo sapiens (human))
BDBM326209
PNG
(3-{(3R)-1-[(2S)-2- methoxypropanoyl]piperidin- 3-y...)
Show SMILES CO[C@@H](C)C(=O)N1CCC[C@H](C1)c1nn(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccc12
Show InChI InChI=1S/C27H29N5O3/c1-18(34-2)27(33)31-16-6-7-19(17-31)24-23-14-15-29-26(28)25(23)32(30-24)20-10-12-22(13-11-20)35-21-8-4-3-5-9-21/h3-5,8-15,18-19H,6-7,16-17H2,1-2H3,(H2,28,29)/t18-,19+/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...


US Patent US9637486 (2017)

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


(Homo sapiens (human))
BDBM326210
PNG
(3-{(3R)-1-[(2R)-2- methoxypropanoyl]piperidin- 3-y...)
Show SMILES CO[C@H](C)C(=O)N1CCC[C@H](C1)c1nn(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccc12
Show InChI InChI=1S/C27H29N5O3/c1-18(34-2)27(33)31-16-6-7-19(17-31)24-23-14-15-29-26(28)25(23)32(30-24)20-10-12-22(13-11-20)35-21-8-4-3-5-9-21/h3-5,8-15,18-19H,6-7,16-17H2,1-2H3,(H2,28,29)/t18-,19-/m1/s1
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n/an/a 5.5n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...


US Patent US9637486 (2017)

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


(Homo sapiens (human))
BDBM326216
PNG
((2R)-1-[(2S,5R)-5-{7-amino-1-[4-(3-fluorophenoxy)p...)
Show SMILES C[C@@H](O)C(=O)N1C[C@@H](CC[C@@H]1C)c1nn(-c2ccc(Oc3cccc(F)c3)cc2)c2c(N)nccc12
Show InChI InChI=1S/C27H28FN5O3/c1-16-6-7-18(15-32(16)27(35)17(2)34)24-23-12-13-30-26(29)25(23)33(31-24)20-8-10-21(11-9-20)36-22-5-3-4-19(28)14-22/h3-5,8-14,16-18,34H,6-7,15H2,1-2H3,(H2,29,30)/t16-,17+,18+/m0/s1
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n/an/a 5.80n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...


US Patent US9637486 (2017)

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


(Homo sapiens (human))
BDBM326030
PNG
(3-{(3R)-1-[(3,3- difluorocyclobutyl)carbon- yl]pip...)
Show SMILES Nc1nccc2c(nn(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C1CC(F)(F)C1
Show InChI InChI=1S/C28H27F2N5O2/c29-28(30)15-19(16-28)27(36)34-14-4-5-18(17-34)24-23-12-13-32-26(31)25(23)35(33-24)20-8-10-22(11-9-20)37-21-6-2-1-3-7-21/h1-3,6-13,18-19H,4-5,14-17H2,(H2,31,32)/t18-/m1/s1
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n/an/a 8.90n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...


US Patent US9637486 (2017)

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


(Homo sapiens (human))
BDBM326208
PNG
(3-{(3R)-1-[(1,4-dimethyl- 1H-imidazol-5- yl)carbon...)
Show SMILES Cc1ncn(C)c1C(=O)N1CCC[C@H](C1)c1nn(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccc12
Show InChI InChI=1S/C29H29N7O2/c1-19-26(34(2)18-32-19)29(37)35-16-6-7-20(17-35)25-24-14-15-31-28(30)27(24)36(33-25)21-10-12-23(13-11-21)38-22-8-4-3-5-9-22/h3-5,8-15,18,20H,6-7,16-17H2,1-2H3,(H2,30,31)/t20-/m1/s1
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n/an/a 9.20n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...


US Patent US9637486 (2017)

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


(Homo sapiens (human))
BDBM325942
PNG
(3-{(3R)-1-[(2,2- difluorocyclopropyl)carbo- nyl]pi...)
Show SMILES Nc1nccc2c(nn(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C1CC1(F)F
Show InChI InChI=1S/C27H25F2N5O2/c28-27(29)15-22(27)26(35)33-14-4-5-17(16-33)23-21-12-13-31-25(30)24(21)34(32-23)18-8-10-20(11-9-18)36-19-6-2-1-3-7-19/h1-3,6-13,17,22H,4-5,14-16H2,(H2,30,31)/t17-,22?/m1/s1
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n/an/a 9.30n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...


US Patent US9637486 (2017)

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


(Homo sapiens (human))
BDBM326039
PNG
(1-({(3R)-3-[7-amino-1-(4- phenoxyphenyl)-1H- pyraz...)
Show SMILES Nc1nccc2c(nn(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C1(CC1)C#N
Show InChI InChI=1S/C28H26N6O2/c29-18-28(13-14-28)27(35)33-16-4-5-19(17-33)24-23-12-15-31-26(30)25(23)34(32-24)20-8-10-22(11-9-20)36-21-6-2-1-3-7-21/h1-3,6-12,15,19H,4-5,13-14,16-17H2,(H2,30,31)/t19-/m1/s1
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n/an/a 11.8n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...


US Patent US9637486 (2017)

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


(Homo sapiens (human))
BDBM326002
PNG
(3-{(3R)-1-[(3,5- dimethylisoxazol-4- yl)carbonyl]p...)
Show SMILES Cc1noc(C)c1C(=O)N1CCC[C@H](C1)c1nn(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccc12
Show InChI InChI=1S/C29H28N6O3/c1-18-25(19(2)38-33-18)29(36)34-16-6-7-20(17-34)26-24-14-15-31-28(30)27(24)35(32-26)21-10-12-23(13-11-21)37-22-8-4-3-5-9-22/h3-5,8-15,20H,6-7,16-17H2,1-2H3,(H2,30,31)/t20-/m1/s1
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n/an/a 13.7n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...


US Patent US9637486 (2017)

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


(Homo sapiens (human))
BDBM326213
PNG
(1-(4-phenoxyphenyl)-3- [(3R)-piperidin-3-yl]-1H- p...)
Show SMILES Nc1nccc2c(nn(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCNC1
Show InChI InChI=1S/C23H23N5O/c24-23-22-20(12-14-26-23)21(16-5-4-13-25-15-16)27-28(22)17-8-10-19(11-9-17)29-18-6-2-1-3-7-18/h1-3,6-12,14,16,25H,4-5,13,15H2,(H2,24,26)/t16-/m1/s1
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n/an/a 30.8n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...


US Patent US9637486 (2017)

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


(Homo sapiens (human))
BDBM326214
PNG
((R)-(3-(7-amino-1-(4-(4-fluorophenoxy)phenyl)-1H-p...)
Show SMILES CC1(COC1)C(=O)N1CCC[C@H](C1)c1nn(-c2ccc(Oc3ccc(F)cc3)cc2)c2c(N)nccc12
Show InChI InChI=1S/C28H28FN5O3/c1-28(16-36-17-28)27(35)33-14-2-3-18(15-33)24-23-12-13-31-26(30)25(23)34(32-24)20-6-10-22(11-7-20)37-21-8-4-19(29)5-9-21/h4-13,18H,2-3,14-17H2,1H3,(H2,30,31)/t18-/m1/s1
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n/an/a 56.9n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...


US Patent US9637486 (2017)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%