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Patent code US10822338

Compile Data Set for Download or QSAR
Found 75 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471619
PNG
((R)-7-methoxy-2-(1-(3,3,3- trifluoro-2- (trifluoro...)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(CC(C(F)(F)F)C(F)(F)F)C1
Show InChI InChI=1S/C19H20F6N6O/c1-32-12-6-2-5-11-14(12)27-17(26)31-16(11)28-15(29-31)10-4-3-7-30(8-10)9-13(18(20,21)22)19(23,24)25/h2,5-6,10,13H,3-4,7-9H2,1H3,(H2,26,27)/t10-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471689
PNG
(US10822338, Example 58B)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@H]1CCC(F)(F)CN1
Show InChI InChI=1S/C15H16F2N6O/c1-24-10-4-2-3-8-11(10)20-14(18)23-13(8)21-12(22-23)9-5-6-15(16,17)7-19-9/h2-4,9,19H,5-7H2,1H3,(H2,18,20)/t9-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471691
PNG
(US10822338, Example 35C)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CC2CC[C@@H]1N(CC(F)(F)F)C2
Show InChI InChI=1S/C19H21F3N6O/c1-29-14-4-2-3-11-15(14)24-18(23)28-17(11)25-16(26-28)12-7-10-5-6-13(12)27(8-10)9-19(20,21)22/h2-4,10,12-13H,5-9H2,1H3,(H2,23,24)/t10?,12-,13+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471628
PNG
((R)-7-methoxy-2-(1- (3,3,4,4,4- pentafluorobutyl)p...)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(CCC(F)(F)C(F)(F)F)C1
Show InChI InChI=1S/C19H21F5N6O/c1-31-13-6-2-5-12-14(13)26-17(25)30-16(12)27-15(28-30)11-4-3-8-29(10-11)9-7-18(20,21)19(22,23)24/h2,5-6,11H,3-4,7-10H2,1H3,(H2,25,26)/t11-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471620
PNG
((R)-2-(1-(2,2- difluoroethyl)piperidin-3- yl)-7-me...)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(CC(F)F)C1
Show InChI InChI=1S/C17H20F2N6O/c1-26-12-6-2-5-11-14(12)21-17(20)25-16(11)22-15(23-25)10-4-3-7-24(8-10)9-13(18)19/h2,5-6,10,13H,3-4,7-9H2,1H3,(H2,20,21)/t10-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471649
PNG
(US10822338, Example 29C)
Show SMILES Nc1nc2c(O)cccc2c2nc(nn12)[C@@H]1CCC[C@@H](CCC(F)(F)F)C1
Show InChI InChI=1S/C18H20F3N5O/c19-18(20,21)8-7-10-3-1-4-11(9-10)15-24-16-12-5-2-6-13(27)14(12)23-17(22)26(16)25-15/h2,5-6,10-11,27H,1,3-4,7-9H2,(H2,22,23)/t10-,11+/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471642
PNG
(US10822338, Example 24B)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C[C@H](C2CC2)C(F)(F)F)C1
Show InChI InChI=1S/C21H25F3N6O/c1-31-16-6-2-5-14-17(16)26-20(25)30-19(14)27-18(28-30)13-4-3-9-29(10-13)11-15(12-7-8-12)21(22,23)24/h2,5-6,12-13,15H,3-4,7-11H2,1H3,(H2,25,26)/t13-,15-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471641
PNG
(US10822338, Example 24A)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C[C@@H](C2CC2)C(F)(F)F)C1
Show InChI InChI=1S/C21H25F3N6O/c1-31-16-6-2-5-14-17(16)26-20(25)30-19(14)27-18(28-30)13-4-3-9-29(10-13)11-15(12-7-8-12)21(22,23)24/h2,5-6,12-13,15H,3-4,7-11H2,1H3,(H2,25,26)/t13-,15+/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471687
PNG
(US10822338, Example 57)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CC(F)(F)CN1
Show InChI InChI=1S/C14H14F2N6O/c1-23-9-4-2-3-7-10(9)19-13(17)22-12(7)20-11(21-22)8-5-14(15,16)6-18-8/h2-4,8,18H,5-6H2,1H3,(H2,17,19)/t8-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471670
PNG
(US10822338, Example 43)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(CC(C)(C)F)C1
Show InChI InChI=1S/C19H25FN6O/c1-19(2,20)11-25-9-5-6-12(10-25)16-23-17-13-7-4-8-14(27-3)15(13)22-18(21)26(17)24-16/h4,7-8,12H,5-6,9-11H2,1-3H3,(H2,21,22)/t12-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471618
PNG
(US10822338, Example 1)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(CCC(F)(F)F)C1
Show InChI InChI=1S/C18H21F3N6O/c1-28-13-6-2-5-12-14(13)23-17(22)27-16(12)24-15(25-27)11-4-3-8-26(10-11)9-7-18(19,20)21/h2,5-6,11H,3-4,7-10H2,1H3,(H2,22,23)/t11-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471634
PNG
((R)-2-(1-((3,3- difluorocyclobutyl)methyl) piperid...)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(CC2CC(F)(F)C2)C1
Show InChI InChI=1S/C20H24F2N6O/c1-29-15-6-2-5-14-16(15)24-19(23)28-18(14)25-17(26-28)13-4-3-7-27(11-13)10-12-8-20(21,22)9-12/h2,5-6,12-13H,3-4,7-11H2,1H3,(H2,23,24)/t13-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471656
PNG
(US10822338, Example 32A)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@H]1CCCCN(CC(F)(F)F)C1
Show InChI InChI=1S/C18H21F3N6O/c1-28-13-7-4-6-12-14(13)23-17(22)27-16(12)24-15(25-27)11-5-2-3-8-26(9-11)10-18(19,20)21/h4,6-7,11H,2-3,5,8-10H2,1H3,(H2,22,23)/t11-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471639
PNG
((R)-7-methoxy-2-(1-(5- methylthiazol-2- yl)piperid...)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C1)c1ncc(C)s1
Show InChI InChI=1S/C19H21N7OS/c1-11-9-21-19(28-11)25-8-4-5-12(10-25)16-23-17-13-6-3-7-14(27-2)15(13)22-18(20)26(17)24-16/h3,6-7,9,12H,4-5,8,10H2,1-2H3,(H2,20,22)/t12-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471640
PNG
(US10822338, Example 23)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(CC(F)(F)F)C1
Show InChI InChI=1S/C17H19F3N6O/c1-27-12-6-2-5-11-13(12)22-16(21)26-15(11)23-14(24-26)10-4-3-7-25(8-10)9-17(18,19)20/h2,5-6,10H,3-4,7-9H2,1H3,(H2,21,22)/t10-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471685
PNG
(US10822338, Example 56A)
Show SMILES Nc1nc2c3OC(F)(F)Oc3ccc2c2nc(nn12)[C@H]1CCCN(CCC(F)(F)F)C1
Show InChI InChI=1S/C18H17F5N6O2/c19-17(20,21)5-7-28-6-1-2-9(8-28)14-26-15-10-3-4-11-13(31-18(22,23)30-11)12(10)25-16(24)29(15)27-14/h3-4,9H,1-2,5-8H2,(H2,24,25)/t9-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471677
PNG
(US10822338, Example 50A)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)C1CCCN(C1)c1ccccc1
Show InChI InChI=1S/C21H22N6O/c1-28-17-11-5-10-16-18(17)23-21(22)27-20(16)24-19(25-27)14-7-6-12-26(13-14)15-8-3-2-4-9-15/h2-5,8-11,14H,6-7,12-13H2,1H3,(H2,22,23)
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0.900n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471660
PNG
(US10822338, Example 34A | US10822338, Example 34B)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CN(CC(F)F)CC(F)(F)C1
Show InChI InChI=1S/C17H18F4N6O/c1-28-11-4-2-3-10-13(11)23-16(22)27-15(10)24-14(25-27)9-5-17(20,21)8-26(6-9)7-12(18)19/h2-4,9,12H,5-8H2,1H3,(H2,22,23)/t9-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471669
PNG
(US10822338, Example 42)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C1)C(=O)C(C)(C)F
Show InChI InChI=1S/C19H23FN6O2/c1-19(2,20)17(27)25-9-5-6-11(10-25)15-23-16-12-7-4-8-13(28-3)14(12)22-18(21)26(16)24-15/h4,7-8,11H,5-6,9-10H2,1-3H3,(H2,21,22)/t11-/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471663
PNG
(US10822338, Example 36)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C21H22N6O3S/c1-30-17-11-5-10-16-18(17)23-21(22)27-20(16)24-19(25-27)14-7-6-12-26(13-14)31(28,29)15-8-3-2-4-9-15/h2-5,8-11,14H,6-7,12-13H2,1H3,(H2,22,23)/t14-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471643
PNG
(US10822338, Example 25)
Show SMILES Nc1nc2c(OC(F)F)cccc2c2nc(nn12)[C@@H]1CCCN(CC(F)F)C1
Show InChI InChI=1S/C17H18F4N6O/c18-12(19)8-26-6-2-3-9(7-26)14-24-15-10-4-1-5-11(28-16(20)21)13(10)23-17(22)27(15)25-14/h1,4-5,9,12,16H,2-3,6-8H2,(H2,22,23)/t9-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471680
PNG
(US10822338, Example 52)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C1)C1CC1
Show InChI InChI=1S/C18H22N6O/c1-25-14-6-2-5-13-15(14)20-18(19)24-17(13)21-16(22-24)11-4-3-9-23(10-11)12-7-8-12/h2,5-6,11-12H,3-4,7-10H2,1H3,(H2,19,20)/t11-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471664
PNG
(US10822338, Example 37)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C1)C(=O)c1ccccc1
Show InChI InChI=1S/C22H22N6O2/c1-30-17-11-5-10-16-18(17)24-22(23)28-20(16)25-19(26-28)15-9-6-12-27(13-15)21(29)14-7-3-2-4-8-14/h2-5,7-8,10-11,15H,6,9,12-13H2,1H3,(H2,23,24)/t15-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471644
PNG
(US10822338, Example 26)
Show SMILES Nc1nc2cc(Cl)ccc2c2nc(nn12)[C@@H]1CCCN(CC(F)F)C1
Show InChI InChI=1S/C16H17ClF2N6/c17-10-3-4-11-12(6-10)21-16(20)25-15(11)22-14(23-25)9-2-1-5-24(7-9)8-13(18)19/h3-4,6,9,13H,1-2,5,7-8H2,(H2,20,21)/t9-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471679
PNG
(US10822338, Example 51)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)C1CCN(C1)c1cccc(F)c1
Show InChI InChI=1S/C20H19FN6O/c1-28-16-7-3-6-15-17(16)23-20(22)27-19(15)24-18(25-27)12-8-9-26(11-12)14-5-2-4-13(21)10-14/h2-7,10,12H,8-9,11H2,1H3,(H2,22,23)
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1.40n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471632
PNG
((R)-7-methoxy-2-(1-(2- morpholinoethyl)piperidin- ...)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(CCN2CCOCC2)C1
Show InChI InChI=1S/C21H29N7O2/c1-29-17-6-2-5-16-18(17)23-21(22)28-20(16)24-19(25-28)15-4-3-7-27(14-15)9-8-26-10-12-30-13-11-26/h2,5-6,15H,3-4,7-14H2,1H3,(H2,22,23)/t15-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471667
PNG
(7-methoxy-2-((3R)-1- ((4-methyl-1,3-oxazol- 5-yl)c...)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C1)C(=O)c1ocnc1C
Show InChI InChI=1S/C20H21N7O3/c1-11-16(30-10-22-11)19(28)26-8-4-5-12(9-26)17-24-18-13-6-3-7-14(29-2)15(13)23-20(21)27(18)25-17/h3,6-7,10,12H,4-5,8-9H2,1-2H3,(H2,21,23)/t12-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471648
PNG
(US10822338, Example 29B)
Show SMILES Nc1nc2c(O)cccc2c2nc(nn12)[C@H]1CCC[C@H](CCC(F)(F)F)C1
Show InChI InChI=1S/C18H20F3N5O/c19-18(20,21)8-7-10-3-1-4-11(9-10)15-24-16-12-5-2-6-13(27)14(12)23-17(22)26(16)25-15/h2,5-6,10-11,27H,1,3-4,7-9H2,(H2,22,23)/t10-,11+/m1/s1
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1.70n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471637
PNG
((R)-2-(1-(1,3,4- thiadiazol-2- yl)piperidin-3-yl)-...)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C1)c1nncs1
Show InChI InChI=1S/C17H18N8OS/c1-26-12-6-2-5-11-13(12)20-16(18)25-15(11)21-14(23-25)10-4-3-7-24(8-10)17-22-19-9-27-17/h2,5-6,9-10H,3-4,7-8H2,1H3,(H2,18,20)/t10-/m1/s1
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1.90n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471668
PNG
(7-methoxy-2-((3R)-1- ((3-methoxyphenyl) carbonyl)p...)
Show SMILES COc1cccc(c1)C(=O)N1CCC[C@H](C1)c1nc2c3cccc(OC)c3nc(N)n2n1
Show InChI InChI=1S/C23H24N6O3/c1-31-16-8-3-6-14(12-16)22(30)28-11-5-7-15(13-28)20-26-21-17-9-4-10-18(32-2)19(17)25-23(24)29(21)27-20/h3-4,6,8-10,12,15H,5,7,11,13H2,1-2H3,(H2,24,25)/t15-/m1/s1
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1.90n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471683
PNG
(US10822338, Example 55A)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CC(F)(F)CCO1
Show InChI InChI=1S/C15H15F2N5O2/c1-23-9-4-2-3-8-11(9)19-14(18)22-13(8)20-12(21-22)10-7-15(16,17)5-6-24-10/h2-4,10H,5-7H2,1H3,(H2,18,19)/t10-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471636
PNG
(US10822338, Example 19)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C1)c1nnc(C)s1
Show InChI InChI=1S/C18H20N8OS/c1-10-22-23-18(28-10)25-8-4-5-11(9-25)15-21-16-12-6-3-7-13(27-2)14(12)20-17(19)26(16)24-15/h3,6-7,11H,4-5,8-9H2,1-2H3,(H2,19,20)/t11-/m1/s1
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2n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471673
PNG
(2-((3R)-1-[3-fluoro-5- (trifluoromethyl)benzyl) pi...)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(Cc2cc(F)cc(c2)C(F)(F)F)C1
Show InChI InChI=1S/C23H22F4N6O/c1-34-18-6-2-5-17-19(18)29-22(28)33-21(17)30-20(31-33)14-4-3-7-32(12-14)11-13-8-15(23(25,26)27)10-16(24)9-13/h2,5-6,8-10,14H,3-4,7,11-12H2,1H3,(H2,28,29)/t14-/m1/s1
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2n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471681
PNG
(US10822338, Example 53)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCN(CC(F)(F)F)C1
Show InChI InChI=1S/C16H17F3N6O/c1-26-11-4-2-3-10-12(11)21-15(20)25-14(10)22-13(23-25)9-5-6-24(7-9)8-16(17,18)19/h2-4,9H,5-8H2,1H3,(H2,20,21)/t9-/m1/s1
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2n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471684
PNG
(US10822338, Example 55B)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@H]1CC(F)(F)CCO1
Show InChI InChI=1S/C15H15F2N5O2/c1-23-9-4-2-3-8-11(9)19-14(18)22-13(8)20-12(21-22)10-7-15(16,17)5-6-24-10/h2-4,10H,5-7H2,1H3,(H2,18,19)/t10-/m1/s1
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2n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471675
PNG
(7-methoxy-2-((3R)-1- ((2-methyl-1,3-thiazol- 5-yl)...)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(Cc2cnc(C)s2)C1
Show InChI InChI=1S/C20H23N7OS/c1-12-22-9-14(29-12)11-26-8-4-5-13(10-26)18-24-19-15-6-3-7-16(28-2)17(15)23-20(21)27(19)25-18/h3,6-7,9,13H,4-5,8,10-11H2,1-2H3,(H2,21,23)/t13-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471659
PNG
(US10822338, Example 33B)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@H]1CNCC(F)(F)C1
Show InChI InChI=1S/C15H16F2N6O/c1-24-10-4-2-3-9-11(10)20-14(18)23-13(9)21-12(22-23)8-5-15(16,17)7-19-6-8/h2-4,8,19H,5-7H2,1H3,(H2,18,20)/t8-/m1/s1
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2.40n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471688
PNG
(US10822338, Example 58A)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCC(F)(F)CN1
Show InChI InChI=1S/C15H16F2N6O/c1-24-10-4-2-3-8-11(10)20-14(18)23-13(8)21-12(22-23)9-5-6-15(16,17)7-19-9/h2-4,9,19H,5-7H2,1H3,(H2,18,20)/t9-/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471666
PNG
(7-methoxy-2-((3R)-1- (thiophen-2- ylcarbonyl)piper...)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C1)C(=O)c1cccs1
Show InChI InChI=1S/C20H20N6O2S/c1-28-14-7-2-6-13-16(14)22-20(21)26-18(13)23-17(24-26)12-5-3-9-25(11-12)19(27)15-8-4-10-29-15/h2,4,6-8,10,12H,3,5,9,11H2,1H3,(H2,21,22)/t12-/m1/s1
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2.70n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471682
PNG
(US10822338, Example 54)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@H]1CN(CCO1)C1CCC(F)(F)CC1
Show InChI InChI=1S/C20H24F2N6O2/c1-29-14-4-2-3-13-16(14)24-19(23)28-18(13)25-17(26-28)15-11-27(9-10-30-15)12-5-7-20(21,22)8-6-12/h2-4,12,15H,5-11H2,1H3,(H2,23,24)/t15-/m1/s1
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3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471635
PNG
(US10822338, Example 18)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(CC2(C)COC2)C1
Show InChI InChI=1S/C20H26N6O2/c1-20(11-28-12-20)10-25-8-4-5-13(9-25)17-23-18-14-6-3-7-15(27-2)16(14)22-19(21)26(18)24-17/h3,6-7,13H,4-5,8-12H2,1-2H3,(H2,21,22)/t13-/m1/s1
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3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471623
PNG
((R)-7-methoxy-2-(1-(2- methoxyethyl)piperidin-3- y...)
Show SMILES COCCN1CCC[C@H](C1)c1nc2c3cccc(OC)c3nc(N)n2n1
Show InChI InChI=1S/C18H24N6O2/c1-25-10-9-23-8-4-5-12(11-23)16-21-17-13-6-3-7-14(26-2)15(13)20-18(19)24(17)22-16/h3,6-7,12H,4-5,8-11H2,1-2H3,(H2,19,20)/t12-/m1/s1
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3.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471638
PNG
((R)-2-(1-(1,2,4- thiadiazol-5- yl)piperidin-3-yl)-...)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C1)c1ncns1
Show InChI InChI=1S/C17H18N8OS/c1-26-12-6-2-5-11-13(12)21-16(18)25-15(11)22-14(23-25)10-4-3-7-24(8-10)17-19-9-20-27-17/h2,5-6,9-10H,3-4,7-8H2,1H3,(H2,18,21)/t10-/m1/s1
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3.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471672
PNG
(7-methoxy-2-((3R)-1- (pyridin-3- ylmethyl)piperidi...)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(Cc2cccnc2)C1
Show InChI InChI=1S/C21H23N7O/c1-29-17-8-2-7-16-18(17)24-21(22)28-20(16)25-19(26-28)15-6-4-10-27(13-15)12-14-5-3-9-23-11-14/h2-3,5,7-9,11,15H,4,6,10,12-13H2,1H3,(H2,22,24)/t15-/m1/s1
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3.80n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471665
PNG
(2-((3R)-1-(2,2- dimethylpropanoyl)piperidin- 3-yl)...)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C1)C(=O)C(C)(C)C
Show InChI InChI=1S/C20H26N6O2/c1-20(2,3)18(27)25-10-6-7-12(11-25)16-23-17-13-8-5-9-14(28-4)15(13)22-19(21)26(17)24-16/h5,8-9,12H,6-7,10-11H2,1-4H3,(H2,21,22)/t12-/m1/s1
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4.40n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471660
PNG
(US10822338, Example 34A | US10822338, Example 34B)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CN(CC(F)F)CC(F)(F)C1
Show InChI InChI=1S/C17H18F4N6O/c1-28-11-4-2-3-10-13(11)23-16(22)27-15(10)24-14(25-27)9-5-17(20,21)8-26(6-9)7-12(18)19/h2-4,9,12H,5-8H2,1H3,(H2,22,23)/t9-/m0/s1
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4.70n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471671
PNG
(US10822338, Example 44)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(CC2CCOCC2)C1
Show InChI InChI=1S/C21H28N6O2/c1-28-17-6-2-5-16-18(17)23-21(22)27-20(16)24-19(25-27)15-4-3-9-26(13-15)12-14-7-10-29-11-8-14/h2,5-6,14-15H,3-4,7-13H2,1H3,(H2,22,23)/t15-/m1/s1
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5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471658
PNG
(US10822338, Example 33A)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)C1CNCC(F)(F)C1
Show InChI InChI=1S/C15H16F2N6O/c1-24-10-4-2-3-9-11(10)20-14(18)23-13(9)21-12(22-23)8-5-15(16,17)7-19-6-8/h2-4,8,19H,5-7H2,1H3,(H2,18,20)
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5.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471621
PNG
((R)-2-(1-(2- (dimethylamino)ethyl) piperidin-3-yl)...)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(CCN(C)C)C1
Show InChI InChI=1S/C19H27N7O/c1-24(2)10-11-25-9-5-6-13(12-25)17-22-18-14-7-4-8-15(27-3)16(14)21-19(20)26(18)23-17/h4,7-8,13H,5-6,9-12H2,1-3H3,(H2,20,21)/t13-/m1/s1
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5.40n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471657
PNG
(US10822338, Example 32B)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCCN(CC(F)(F)F)C1
Show InChI InChI=1S/C18H21F3N6O/c1-28-13-7-4-6-12-14(13)23-17(22)27-16(12)24-15(25-27)11-5-2-3-8-26(9-11)10-18(19,20)21/h4,6-7,11H,2-3,5,8-10H2,1H3,(H2,22,23)/t11-/m1/s1
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5.90n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471676
PNG
(2-((3R)-1-(4,4- difluorocyclohexyl) piperidin-3-yl...)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C1)C1CCC(F)(F)CC1
Show InChI InChI=1S/C21H26F2N6O/c1-30-16-6-2-5-15-17(16)25-20(24)29-19(15)26-18(27-29)13-4-3-11-28(12-13)14-7-9-21(22,23)10-8-14/h2,5-6,13-14H,3-4,7-12H2,1H3,(H2,24,25)/t13-/m1/s1
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5.90n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471631
PNG
(US10822338, Example 14)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(CCC2CC2)C1
Show InChI InChI=1S/C20H26N6O/c1-27-16-6-2-5-15-17(16)22-20(21)26-19(15)23-18(24-26)14-4-3-10-25(12-14)11-9-13-7-8-13/h2,5-6,13-14H,3-4,7-12H2,1H3,(H2,21,22)/t14-/m1/s1
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6.90n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471633
PNG
((R)-7-methoxy-2-(1- (4,4,4- trifluorobutyl)piperid...)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(CCCC(F)(F)F)C1
Show InChI InChI=1S/C19H23F3N6O/c1-29-14-7-2-6-13-15(14)24-18(23)28-17(13)25-16(26-28)12-5-3-9-27(11-12)10-4-8-19(20,21)22/h2,6-7,12H,3-5,8-11H2,1H3,(H2,23,24)/t12-/m1/s1
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7.60n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471645
PNG
(US10822338, Example 27)
Show SMILES Nc1nc2c(Cl)cccc2c2nc(nn12)C1CCCN(CCC(F)(F)F)C1
Show InChI InChI=1S/C17H18ClF3N6/c18-12-5-1-4-11-13(12)23-16(22)27-15(11)24-14(25-27)10-3-2-7-26(9-10)8-6-17(19,20)21/h1,4-5,10H,2-3,6-9H2,(H2,22,23)
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9.70n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471674
PNG
(2-((3R)-1- (cyclopentylmethyl) piperidin-3-yl)-7- ...)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(CC2CCCC2)C1
Show InChI InChI=1S/C21H28N6O/c1-28-17-10-4-9-16-18(17)23-21(22)27-20(16)24-19(25-27)15-8-5-11-26(13-15)12-14-6-2-3-7-14/h4,9-10,14-15H,2-3,5-8,11-13H2,1H3,(H2,22,23)/t15-/m1/s1
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9.70n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471692
PNG
(US10822338, Example 35D)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CC2CC[C@H]1N(CC(F)(F)F)C2
Show InChI InChI=1S/C19H21F3N6O/c1-29-14-4-2-3-11-15(14)24-18(23)28-17(11)25-16(26-28)12-7-10-5-6-13(12)27(8-10)9-19(20,21)22/h2-4,10,12-13H,5-9H2,1H3,(H2,23,24)/t10?,12-,13-/m1/s1
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9.90n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471646
PNG
(US10822338, Example 28)
Show SMILES Nc1nc2ccccc2c2nc(nn12)[C@@H]1CCCN(CC(F)F)C1
Show InChI InChI=1S/C16H18F2N6/c17-13(18)9-23-7-3-4-10(8-23)14-21-15-11-5-1-2-6-12(11)20-16(19)24(15)22-14/h1-2,5-6,10,13H,3-4,7-9H2,(H2,19,20)/t10-/m1/s1
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11n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471629
PNG
(US10822338, Example 12)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@H]1CCCN(CCC(F)(F)F)C1
Show InChI InChI=1S/C18H21F3N6O/c1-28-13-6-2-5-12-14(13)23-17(22)27-16(12)24-15(25-27)11-4-3-8-26(10-11)9-7-18(19,20)21/h2,5-6,11H,3-4,7-10H2,1H3,(H2,22,23)/t11-/m0/s1
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14n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471647
PNG
(US10822338, Example 29A)
Show SMILES Nc1nc2c(O)cccc2c2nc(nn12)[C@H]1CCC[C@@H](CCC(F)(F)F)C1
Show InChI InChI=1S/C18H20F3N5O/c19-18(20,21)8-7-10-3-1-4-11(9-10)15-24-16-12-5-2-6-13(27)14(12)23-17(22)26(16)25-15/h2,5-6,10-11,27H,1,3-4,7-9H2,(H2,22,23)/t10-,11-/m0/s1
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16n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471650
PNG
(US10822338, Example 29D)
Show SMILES Nc1nc2c(O)cccc2c2nc(nn12)[C@@H]1CCC[C@H](CCC(F)(F)F)C1
Show InChI InChI=1S/C18H20F3N5O/c19-18(20,21)8-7-10-3-1-4-11(9-10)15-24-16-12-5-2-6-13(27)14(12)23-17(22)26(16)25-15/h2,5-6,10-11,27H,1,3-4,7-9H2,(H2,22,23)/t10-,11-/m1/s1
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17n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471627
PNG
((R)-7-methoxy-2-(1-((1- methylcyclopropyl)methyl) ...)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(CC2(C)CC2)C1
Show InChI InChI=1S/C20H26N6O/c1-20(8-9-20)12-25-10-4-5-13(11-25)17-23-18-14-6-3-7-15(27-2)16(14)22-19(21)26(18)24-17/h3,6-7,13H,4-5,8-12H2,1-2H3,(H2,21,22)/t13-/m1/s1
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20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471626
PNG
((R)-7-methoxy-2-(1-(2- methylbut-3-yn-2- yl)piperi...)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C1)C(C)(C)C#C
Show InChI InChI=1S/C20H24N6O/c1-5-20(2,3)25-11-7-8-13(12-25)17-23-18-14-9-6-10-15(27-4)16(14)22-19(21)26(18)24-17/h1,6,9-10,13H,7-8,11-12H2,2-4H3,(H2,21,22)/t13-/m1/s1
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20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471662
PNG
(US10822338, Example 35A)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@H]1CC2CC[C@@H]1N(CC(F)(F)F)C2
Show InChI InChI=1S/C19H21F3N6O/c1-29-14-4-2-3-11-15(14)24-18(23)28-17(11)25-16(26-28)12-7-10-5-6-13(12)27(8-10)9-19(20,21)22/h2-4,10,12-13H,5-9H2,1H3,(H2,23,24)/t10?,12-,13-/m0/s1
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21n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471624
PNG
((R)-2-(1-butylpiperidin-3- yl)-7-methoxy- [1,2,4]t...)
Show SMILES CCCCN1CCC[C@H](C1)c1nc2c3cccc(OC)c3nc(N)n2n1
Show InChI InChI=1S/C19H26N6O/c1-3-4-10-24-11-6-7-13(12-24)17-22-18-14-8-5-9-15(26-2)16(14)21-19(20)25(18)23-17/h5,8-9,13H,3-4,6-7,10-12H2,1-2H3,(H2,20,21)/t13-/m1/s1
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29n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471655
PNG
(US10822338, Example 31)
Show SMILES CCC(C)(C)N1CCC[C@H](C1)c1nc2c3cccc(OC)c3nc(N)n2n1
Show InChI InChI=1S/C20H28N6O/c1-5-20(2,3)25-11-7-8-13(12-25)17-23-18-14-9-6-10-15(27-4)16(14)22-19(21)26(18)24-17/h6,9-10,13H,5,7-8,11-12H2,1-4H3,(H2,21,22)/t13-/m1/s1
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33n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471678
PNG
(US10822338, Example 50B)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(C1)c1ccccc1
Show InChI InChI=1S/C21H22N6O/c1-28-17-11-5-10-16-18(17)23-21(22)27-20(16)24-19(25-27)14-7-6-12-26(13-14)15-8-3-2-4-9-15/h2-5,8-11,14H,6-7,12-13H2,1H3,(H2,22,23)/t14-/m1/s1
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34n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471622
PNG
((R)-2-(1-ethylpiperidin-3- yl)-7-methoxy- [1,2,4]t...)
Show SMILES CCN1CCC[C@H](C1)c1nc2c3cccc(OC)c3nc(N)n2n1
Show InChI InChI=1S/C17H22N6O/c1-3-22-9-5-6-11(10-22)15-20-16-12-7-4-8-13(24-2)14(12)19-17(18)23(16)21-15/h4,7-8,11H,3,5-6,9-10H2,1-2H3,(H2,18,19)/t11-/m1/s1
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34n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471652
PNG
(US10822338, Example 30B)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@H]1CCC[C@H](N)C1
Show InChI InChI=1S/C16H20N6O/c1-23-12-7-3-6-11-13(12)19-16(18)22-15(11)20-14(21-22)9-4-2-5-10(17)8-9/h3,6-7,9-10H,2,4-5,8,17H2,1H3,(H2,18,19)/t9-,10-/m0/s1
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44n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471625
PNG
((R)-2-(1-isobutylpiperidin- 3-yl)-7-methoxy- [1,2,...)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCN(CC(C)C)C1
Show InChI InChI=1S/C19H26N6O/c1-12(2)10-24-9-5-6-13(11-24)17-22-18-14-7-4-8-15(26-3)16(14)21-19(20)25(18)23-17/h4,7-8,12-13H,5-6,9-11H2,1-3H3,(H2,20,21)/t13-/m1/s1
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45n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471690
PNG
(US10822338, Example 35B)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@H]1CC2CC[C@H]1N(CC(F)(F)F)C2
Show InChI InChI=1S/C19H21F3N6O/c1-29-14-4-2-3-11-15(14)24-18(23)28-17(11)25-16(26-28)12-7-10-5-6-13(12)27(8-10)9-19(20,21)22/h2-4,10,12-13H,5-9H2,1H3,(H2,23,24)/t10?,12-,13+/m0/s1
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54n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471686
PNG
(US10822338, Example 56B)
Show SMILES Nc1nc2c3OC(F)(F)Oc3ccc2c2nc(nn12)[C@@H]1CCCN(CCC(F)(F)F)C1
Show InChI InChI=1S/C18H17F5N6O2/c19-17(20,21)5-7-28-6-1-2-9(8-28)14-26-15-10-3-4-11-13(31-18(22,23)30-11)12(10)25-16(24)29(15)27-14/h3-4,9H,1-2,5-8H2,(H2,24,25)/t9-/m1/s1
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55n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471651
PNG
(US10822338, Example 30A)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@H]1CCC[C@@H](N)C1
Show InChI InChI=1S/C16H20N6O/c1-23-12-7-3-6-11-13(12)19-16(18)22-15(11)20-14(21-22)9-4-2-5-10(17)8-9/h3,6-7,9-10H,2,4-5,8,17H2,1H3,(H2,18,19)/t9-,10+/m0/s1
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91n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471630
PNG
(US10822338, Example 13)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCCNC1
Show InChI InChI=1S/C15H18N6O/c1-22-11-6-2-5-10-12(11)18-15(16)21-14(10)19-13(20-21)9-4-3-7-17-8-9/h2,5-6,9,17H,3-4,7-8H2,1H3,(H2,16,18)/t9-/m1/s1
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93n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471653
PNG
(US10822338, Example 30C)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCC[C@@H](N)C1
Show InChI InChI=1S/C16H20N6O/c1-23-12-7-3-6-11-13(12)19-16(18)22-15(11)20-14(21-22)9-4-2-5-10(17)8-9/h3,6-7,9-10H,2,4-5,8,17H2,1H3,(H2,18,19)/t9-,10-/m1/s1
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115n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM471654
PNG
(US10822338, Example 30D)
Show SMILES COc1cccc2c3nc(nn3c(N)nc12)[C@@H]1CCC[C@H](N)C1
Show InChI InChI=1S/C16H20N6O/c1-23-12-7-3-6-11-13(12)19-16(18)22-15(11)20-14(21-22)9-4-2-5-10(17)8-9/h3,6-7,9-10H,2,4-5,8,17H2,1H3,(H2,18,19)/t9-,10+/m1/s1
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660n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding affinities of compounds of the invention for the human A2A receptor were determined in a competition binding assay using Scintillation Proxim...


US Patent US10822338 (2020)

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