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Patent code US9737542

Compile Data Set for Download or QSAR
Found 111 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
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335559
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(3-(5-isopropy...)
Show SMILES CC(C)c1nc(no1)-c1cccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1
Show InChI InChI=1S/C23H28N8O/c1-15(2)23-28-21(29-32-23)16-4-3-5-19(12-16)27-22-20-17(6-11-31(20)26-14-25-22)13-30-9-7-18(24)8-10-30/h3-6,11-12,14-15,18H,7-10,13,24H2,1-2H3,(H,25,26,27)
PDB

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n/an/a 55n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335563
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(3-(5-(tert-pe...)
Show SMILES CCC(C)(C)c1nc(no1)-c1cccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1
Show InChI InChI=1S/C25H32N8O/c1-4-25(2,3)24-30-22(31-34-24)17-6-5-7-20(14-17)29-23-21-18(8-13-33(21)28-16-27-23)15-32-11-9-19(26)10-12-32/h5-8,13-14,16,19H,4,9-12,15,26H2,1-3H3,(H,27,28,29)
PDB

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n/an/a 55n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335564
PNG
(3-((5-((4-aminopiperidin-1-yl)methyl)pyrrolo[2,1-f...)
Show SMILES NC1CCN(Cc2ccn3ncnc(Nc4cc(O)cc(c4)-c4ncco4)c23)CC1
Show InChI InChI=1S/C21H23N7O2/c22-16-2-5-27(6-3-16)12-14-1-7-28-19(14)20(24-13-25-28)26-17-9-15(10-18(29)11-17)21-23-4-8-30-21/h1,4,7-11,13,16,29H,2-3,5-6,12,22H2,(H,24,25,26)
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n/an/a 550n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335580
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(3-(5-cyclopro...)
Show SMILES NC1CCN(Cc2ccn3ncnc(Nc4cccc(c4)-c4nnc(s4)C4CC4)c23)CC1
Show InChI InChI=1S/C23H26N8S/c24-18-7-9-30(10-8-18)13-17-6-11-31-20(17)21(25-14-26-31)27-19-3-1-2-16(12-19)23-29-28-22(32-23)15-4-5-15/h1-3,6,11-12,14-15,18H,4-5,7-10,13,24H2,(H,25,26,27)
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n/an/a 550n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335582
PNG
(5-((3-aminoazetidin-1-yl)methyl)-N-(3-(5-cycloprop...)
Show SMILES NC1CN(Cc2ccn3ncnc(Nc4cccc(c4)-c4nnc(s4)C4CC4)c23)C1
Show InChI InChI=1S/C21H22N8S/c22-16-10-28(11-16)9-15-6-7-29-18(15)19(23-12-24-29)25-17-3-1-2-14(8-17)21-27-26-20(30-21)13-4-5-13/h1-3,6-8,12-13,16H,4-5,9-11,22H2,(H,23,24,25)
PDB

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n/an/a 550n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335586
PNG
(5-((hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)methyl)...)
Show SMILES CC(C)c1nnc(s1)-c1cccc(Nc2ncnn3ccc(CN4CC5CNCC5C4)c23)c1
Show InChI InChI=1S/C24H28N8S/c1-15(2)23-29-30-24(33-23)16-4-3-5-20(8-16)28-22-21-17(6-7-32(21)27-14-26-22)11-31-12-18-9-25-10-19(18)13-31/h3-8,14-15,18-19,25H,9-13H2,1-2H3,(H,26,27,28)
PDB

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n/an/a 550n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335588
PNG
(5-((3-(aminomethyl)pyrrolidin-1-yl)methyl)-N-(3-(5...)
Show SMILES CC(C)c1nnc(s1)-c1cccc(Nc2ncnn3ccc(CN4CCC(CN)C4)c23)c1
Show InChI InChI=1S/C23H28N8S/c1-15(2)22-28-29-23(32-22)17-4-3-5-19(10-17)27-21-20-18(7-9-31(20)26-14-25-21)13-30-8-6-16(11-24)12-30/h3-5,7,9-10,14-16H,6,8,11-13,24H2,1-2H3,(H,25,26,27)
PDB

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n/an/a 550n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335590
PNG
(3-((5-((4-aminopiperidin-1-yl)methyl)pyrrolo[2,1-f...)
Show SMILES CC(C)CNC(=O)c1cccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1
Show InChI InChI=1S/C23H31N7O/c1-16(2)13-25-23(31)17-4-3-5-20(12-17)28-22-21-18(6-11-30(21)27-15-26-22)14-29-9-7-19(24)8-10-29/h3-6,11-12,15-16,19H,7-10,13-14,24H2,1-2H3,(H,25,31)(H,26,27,28)
PDB

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n/an/a 55n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335599
PNG
(N-(3-(2-isopropyl-2H-tetrazol-5-yl)phenyl)-5-((4-(...)
Show SMILES CNC1CCN(Cc2ccn3ncnc(Nc4cccc(c4)-c4nnn(n4)C(C)C)c23)CC1
Show InChI InChI=1S/C23H30N10/c1-16(2)33-29-22(28-30-33)17-5-4-6-20(13-17)27-23-21-18(7-12-32(21)26-15-25-23)14-31-10-8-19(24-3)9-11-31/h4-7,12-13,15-16,19,24H,8-11,14H2,1-3H3,(H,25,26,27)
PDB

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n/an/a 55n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335622
PNG
(1-((4-((3-(2-isopropyl-2H-tetrazol-5-yl)phenyl)ami...)
Show SMILES CC(C)n1nnc(n1)-c1cccc(Nc2ncnn3ccc(CN4CCC(CC4)C#N)c23)c1
Show InChI InChI=1S/C23H26N10/c1-16(2)33-29-22(28-30-33)18-4-3-5-20(12-18)27-23-21-19(8-11-32(21)26-15-25-23)14-31-9-6-17(13-24)7-10-31/h3-5,8,11-12,15-17H,6-7,9-10,14H2,1-2H3,(H,25,26,27)
PDB

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n/an/a 72n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335632
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(5-(2-isopropy...)
Show SMILES CC(C)(C)OC(=O)NC1CCN(Cc2cc(Br)n3ncnc(Nc4cc(cc5cc[nH]c45)C#N)c23)CC1
Show InChI InChI=1S/C26H29BrN8O2/c1-26(2,3)37-25(36)32-19-5-8-34(9-6-19)14-18-12-21(27)35-23(18)24(30-15-31-35)33-20-11-16(13-28)10-17-4-7-29-22(17)20/h4,7,10-12,15,19,29H,5-6,8-9,14H2,1-3H3,(H,32,36)(H,30,31,33)
PDB

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n/an/a 55n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335641
PNG
(2-methyl-2-(3-(3-(pyrrolo[2,1-f][1,2,4]triazin-4-y...)
Show SMILES CC(C)(CO)c1nc(no1)-c1cccc(Nc2ncnn3cccc23)c1
Show InChI InChI=1S/C18H18N6O2/c1-18(2,10-25)17-22-15(23-26-17)12-5-3-6-13(9-12)21-16-14-7-4-8-24(14)20-11-19-16/h3-9,11,25H,10H2,1-2H3,(H,19,20,21)
PDB

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n/an/a 413n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335658
PNG
((4-((3-(2-isopropyl-2H-tetrazol-5-yl)phenyl)amino)...)
Show SMILES CC(C)n1nnc(n1)-c1cccc(Nc2ncnn3ccc(CO)c23)c1
Show InChI InChI=1S/C17H18N8O/c1-11(2)25-22-16(21-23-25)12-4-3-5-14(8-12)20-17-15-13(9-26)6-7-24(15)19-10-18-17/h3-8,10-11,26H,9H2,1-2H3,(H,18,19,20)
PDB

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n/an/a 92n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335660
PNG
(N-(3-(2-isopropyl-2H-tetrazol-5-yl)phenyl)-5-(meth...)
Show SMILES COCc1ccn2ncnc(Nc3cccc(c3)-c3nnn(n3)C(C)C)c12
Show InChI InChI=1S/C18H20N8O/c1-12(2)26-23-17(22-24-26)13-5-4-6-15(9-13)21-18-16-14(10-27-3)7-8-25(16)20-11-19-18/h4-9,11-12H,10H2,1-3H3,(H,19,20,21)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335662
PNG
(5-((dimethylamino)methyl)-N-(3-(2-isopropyl-2H-tet...)
Show SMILES CC(C)n1nnc(n1)-c1cccc(Nc2ncnn3ccc(CN(C)C)c23)c1
Show InChI InChI=1S/C19H23N9/c1-13(2)28-24-18(23-25-28)14-6-5-7-16(10-14)22-19-17-15(11-26(3)4)8-9-27(17)21-12-20-19/h5-10,12-13H,11H2,1-4H3,(H,20,21,22)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335670
PNG
((R)-2-amino-N-(3-((5-(4-aminopiperidine-1-carbonyl...)
Show SMILES CC(C)C[C@@H](N)C(=O)Nc1cccc(Nc2ncnn3ccc(C(=O)N4CCC(N)CC4)c23)c1
Show InChI InChI=1S/C24H32N8O2/c1-15(2)12-20(26)23(33)30-18-5-3-4-17(13-18)29-22-21-19(8-11-32(21)28-14-27-22)24(34)31-9-6-16(25)7-10-31/h3-5,8,11,13-16,20H,6-7,9-10,12,25-26H2,1-2H3,(H,30,33)(H,27,28,29)/t20-/m1/s1
PDB

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n/an/a 7.71E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335560
PNG
(2-((5-((4-aminopiperidin-1-yl)methyl)pyrrolo[2,1-f...)
Show SMILES CC(C)c1nc(no1)-c1ccc(O)c(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1
Show InChI InChI=1S/C23H28N8O2/c1-14(2)23-28-21(29-33-23)15-3-4-19(32)18(11-15)27-22-20-16(5-10-31(20)26-13-25-22)12-30-8-6-17(24)7-9-30/h3-5,10-11,13-14,17,32H,6-9,12,24H2,1-2H3,(H,25,26,27)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335571
PNG
(N-(3-(1,2,3-thiadiazol-4-yl)phenyl)-5-((4-aminopip...)
Show SMILES NC1CCN(Cc2ccn3ncnc(Nc4cccc(c4)-c4csnn4)c23)CC1
Show InChI InChI=1S/C20H22N8S/c21-16-5-7-27(8-6-16)11-15-4-9-28-19(15)20(22-13-23-28)24-17-3-1-2-14(10-17)18-12-29-26-25-18/h1-4,9-10,12-13,16H,5-8,11,21H2,(H,22,23,24)
PDB

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n/an/a 550n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335577
PNG
(5-((hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)methyl)...)
Show SMILES Cc1nnc(s1)-c1cccc(Nc2ncnn3ccc(CN4CC5CNCC5C4)c23)c1
Show InChI InChI=1S/C22H24N8S/c1-14-27-28-22(31-14)15-3-2-4-19(7-15)26-21-20-16(5-6-30(20)25-13-24-21)10-29-11-17-8-23-9-18(17)12-29/h2-7,13,17-18,23H,8-12H2,1H3,(H,24,25,26)
PDB

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n/an/a 3.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335601
PNG
(N-(3-fluoro-5-(5-isopropyl-1,2,4-oxadiazol-3-yl)ph...)
Show SMILES CNC1CCN(Cc2ccn3ncnc(Nc4cc(F)cc(c4)-c4noc(n4)C(C)C)c23)CC1
Show InChI InChI=1S/C24H29FN8O/c1-15(2)24-30-22(31-34-24)17-10-18(25)12-20(11-17)29-23-21-16(4-9-33(21)28-14-27-23)13-32-7-5-19(26-3)6-8-32/h4,9-12,14-15,19,26H,5-8,13H2,1-3H3,(H,27,28,29)
PDB

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n/an/a 10n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335605
PNG
((3R,4R)-4-amino-1-((4-((3-(5-isopropyl-1,3,4-thiad...)
Show SMILES CC(C)c1nnc(s1)-c1cccc(Nc2ncnn3ccc(CN4CC[C@H]([C@H](O)C4)N(Cc4ccccc4)C(=O)OC(C)(C)C)c23)c1
Show InChI InChI=1S/C35H42N8O3S/c1-23(2)32-39-40-33(47-32)25-12-9-13-27(18-25)38-31-30-26(14-17-43(30)37-22-36-31)20-41-16-15-28(29(44)21-41)42(34(45)46-35(3,4)5)19-24-10-7-6-8-11-24/h6-14,17-18,22-23,28-29,44H,15-16,19-21H2,1-5H3,(H,36,37,38)/t28-,29-/m1/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335607
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(2-fluoro-5-(2...)
Show SMILES CC(C)n1nnc(n1)-c1ccc(F)c(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1
Show InChI InChI=1S/C22H27FN10/c1-14(2)33-29-21(28-30-33)15-3-4-18(23)19(11-15)27-22-20-16(5-10-32(20)26-13-25-22)12-31-8-6-17(24)7-9-31/h3-5,10-11,13-14,17H,6-9,12,24H2,1-2H3,(H,25,26,27)
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n/an/a 550n/an/an/an/an/an/a



Bristol-Myers Squibb Company

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Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335614
PNG
(N-(3-(2-isopropyl-2H-tetrazol-5-yl)phenyl)-5-(morp...)
Show SMILES CC(C)n1nnc(n1)-c1cccc(Nc2ncnn3ccc(CN4CCOCC4)c23)c1
Show InChI InChI=1S/C21H25N9O/c1-15(2)30-26-20(25-27-30)16-4-3-5-18(12-16)24-21-19-17(6-7-29(19)23-14-22-21)13-28-8-10-31-11-9-28/h3-7,12,14-15H,8-11,13H2,1-2H3,(H,22,23,24)
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Bristol-Myers Squibb Company

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Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335619
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(3-isopropoxy-...)
Show SMILES CC(C)Oc1cc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)cc(c1)-c1nnn(n1)C(C)C
Show InChI InChI=1S/C25H34N10O/c1-16(2)35-31-24(30-32-35)19-11-21(13-22(12-19)36-17(3)4)29-25-23-18(5-10-34(23)28-15-27-25)14-33-8-6-20(26)7-9-33/h5,10-13,15-17,20H,6-9,14,26H2,1-4H3,(H,27,28,29)
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Bristol-Myers Squibb Company

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Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335621
PNG
(1-((4-((3-(2-isopropyl-2H-tetrazol-5-yl)phenyl)ami...)
Show SMILES CC(C)n1nnc(n1)-c1cccc(Nc2ncnn3ccc(CN4CC(C4)C#N)c23)c1
Show InChI InChI=1S/C21H22N10/c1-14(2)31-27-20(26-28-31)16-4-3-5-18(8-16)25-21-19-17(6-7-30(19)24-13-23-21)12-29-10-15(9-22)11-29/h3-8,13-15H,10-12H2,1-2H3,(H,23,24,25)
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Bristol-Myers Squibb Company

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Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335635
PNG
(N-(3-(5-isopropyl-1,2,4-oxadiazol-3-yl)phenyl)pyrr...)
Show SMILES CC(C)c1nc(no1)-c1cccc(Nc2ncnn3cccc23)c1
Show InChI InChI=1S/C17H16N6O/c1-11(2)17-21-15(22-24-17)12-5-3-6-13(9-12)20-16-14-7-4-8-23(14)19-10-18-16/h3-11H,1-2H3,(H,18,19,20)
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Bristol-Myers Squibb Company

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Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335643
PNG
((3-(2-isopropyl-2H-tetrazol-5-yl)-5-(pyrrolo[2,1-f...)
Show SMILES CC(C)n1nnc(n1)-c1cc(CO)cc(Nc2ncnn3cccc23)c1
Show InChI InChI=1S/C17H18N8O/c1-11(2)25-22-16(21-23-25)13-6-12(9-26)7-14(8-13)20-17-15-4-3-5-24(15)19-10-18-17/h3-8,10-11,26H,9H2,1-2H3,(H,18,19,20)
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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335650
PNG
(N-(3-(5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadi...)
Show SMILES Cc1ccn2ncnc(Nc3cccc(c3)-c3noc(n3)C(C)(C)CCl)c12
Show InChI InChI=1S/C19H19ClN6O/c1-12-7-8-26-15(12)17(21-11-22-26)23-14-6-4-5-13(9-14)16-24-18(27-25-16)19(2,3)10-20/h4-9,11H,10H2,1-3H3,(H,21,22,23)
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Bristol-Myers Squibb Company

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Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335652
PNG
(N-(3-(5-isopropyl-1,2,4-oxadiazol-3-yl)-5-methoxyp...)
Show SMILES COc1cc(Nc2ncnn3ccc(C)c23)cc(c1)-c1noc(n1)C(C)C
Show InChI InChI=1S/C19H20N6O2/c1-11(2)19-23-17(24-27-19)13-7-14(9-15(8-13)26-4)22-18-16-12(3)5-6-25(16)21-10-20-18/h5-11H,1-4H3,(H,20,21,22)
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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335655
PNG
(US9737542, Example 95 | ethyl 4-((3-hydroxy-5-(2-i...)
Show SMILES CCOC(=O)c1ccn2ncnc(Nc3cc(O)cc(c3)-c3nnn(n3)C(C)C)c12
Show InChI InChI=1S/C19H20N8O3/c1-4-30-19(29)15-5-6-26-16(15)18(20-10-21-26)22-13-7-12(8-14(28)9-13)17-23-25-27(24-17)11(2)3/h5-11,28H,4H2,1-3H3,(H,20,21,22)
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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335657
PNG
(US9737542, Example 97 | ethyl 4-((3-(5-isopropyl-1...)
Show SMILES CCOC(=O)c1ccn2ncnc(Nc3cccc(c3)-c3noc(n3)C(C)C)c12
Show InChI InChI=1S/C20H20N6O3/c1-4-28-20(27)15-8-9-26-16(15)18(21-11-22-26)23-14-7-5-6-13(10-14)17-24-19(12(2)3)29-25-17/h5-12H,4H2,1-3H3,(H,21,22,23)
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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335659
PNG
(5-(aminomethyl)-N-(3-(2-isopropyl-2H-tetrazol-5-yl...)
Show SMILES CC(C)n1nnc(n1)-c1cccc(Nc2ncnn3ccc(CN)c23)c1
Show InChI InChI=1S/C17H19N9/c1-11(2)26-23-16(22-24-26)12-4-3-5-14(8-12)21-17-15-13(9-18)6-7-25(15)20-10-19-17/h3-8,10-11H,9,18H2,1-2H3,(H,19,20,21)
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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335666
PNG
(N-isopropyl-4-((3-(2-isopropyl-2H-tetrazol-5-yl)ph...)
Show SMILES CC(C)NC(=O)c1ccn2ncnc(Nc3cccc(c3)-c3nnn(n3)C(C)C)c12
Show InChI InChI=1S/C20H23N9O/c1-12(2)23-20(30)16-8-9-28-17(16)19(21-11-22-28)24-15-7-5-6-14(10-15)18-25-27-29(26-18)13(3)4/h5-13H,1-4H3,(H,23,30)(H,21,22,24)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335562
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(3-(5-(tert-bu...)
Show SMILES CC(C)(C)c1nc(no1)-c1cccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1
Show InChI InChI=1S/C24H30N8O/c1-24(2,3)23-29-21(30-33-23)16-5-4-6-19(13-16)28-22-20-17(7-12-32(20)27-15-26-22)14-31-10-8-18(25)9-11-31/h4-7,12-13,15,18H,8-11,14,25H2,1-3H3,(H,26,27,28)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335565
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(3-(2-isopropy...)
Show SMILES CC(C)n1nnc(n1)-c1cccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1
Show InChI InChI=1S/C22H28N10/c1-15(2)32-28-21(27-29-32)16-4-3-5-19(12-16)26-22-20-17(6-11-31(20)25-14-24-22)13-30-9-7-18(23)8-10-30/h3-6,11-12,14-15,18H,7-10,13,23H2,1-2H3,(H,24,25,26)
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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335566
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(3-(5-isopropy...)
Show SMILES CC(C)c1nnc(s1)-c1cccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1
Show InChI InChI=1S/C23H28N8S/c1-15(2)22-28-29-23(32-22)16-4-3-5-19(12-16)27-21-20-17(6-11-31(20)26-14-25-21)13-30-9-7-18(24)8-10-30/h3-6,11-12,14-15,18H,7-10,13,24H2,1-2H3,(H,25,26,27)
PDB

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Bristol-Myers Squibb Company

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Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335568
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(3-(5-(chlorom...)
Show SMILES NC1CCN(Cc2ccn3ncnc(Nc4cccc(c4)-c4noc(CCl)n4)c23)CC1
Show InChI InChI=1S/C21H23ClN8O/c22-11-18-27-20(28-31-18)14-2-1-3-17(10-14)26-21-19-15(4-9-30(19)25-13-24-21)12-29-7-5-16(23)6-8-29/h1-4,9-10,13,16H,5-8,11-12,23H2,(H,24,25,26)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335587
PNG
(N-(3-(5-isopropyl-1,3,4-thiadiazol-2-yl)phenyl)-5-...)
Show SMILES CNC1CCN(Cc2ccn3ncnc(Nc4cccc(c4)-c4nnc(s4)C(C)C)c23)C1
Show InChI InChI=1S/C23H28N8S/c1-15(2)22-28-29-23(32-22)16-5-4-6-18(11-16)27-21-20-17(7-10-31(20)26-14-25-21)12-30-9-8-19(13-30)24-3/h4-7,10-11,14-15,19,24H,8-9,12-13H2,1-3H3,(H,25,26,27)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335595
PNG
(2-((5-((4-aminopiperidin-1-yl)methyl)pyrrolo[2,1-f...)
Show SMILES CC(C)n1nnc(n1)-c1ccc(O)c(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1
Show InChI InChI=1S/C22H28N10O/c1-14(2)32-28-21(27-29-32)15-3-4-19(33)18(11-15)26-22-20-16(5-10-31(20)25-13-24-22)12-30-8-6-17(23)7-9-30/h3-5,10-11,13-14,17,33H,6-9,12,23H2,1-2H3,(H,24,25,26)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335596
PNG
(N-(3-(5-isopropyl-1,2,4-oxadiazol-3-yl)phenyl)-5-(...)
Show SMILES CNC1CCN(Cc2ccn3ncnc(Nc4cccc(c4)-c4noc(n4)C(C)C)c23)CC1
Show InChI InChI=1S/C24H30N8O/c1-16(2)24-29-22(30-33-24)17-5-4-6-20(13-17)28-23-21-18(7-12-32(21)27-15-26-23)14-31-10-8-19(25-3)9-11-31/h4-7,12-13,15-16,19,25H,8-11,14H2,1-3H3,(H,26,27,28)
PDB

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Bristol-Myers Squibb Company

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Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335604
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(3-(5-cyclopro...)
Show SMILES NC1CCN(Cc2ccn3ncnc(Nc4cccc(c4)-c4noc(n4)C4CC4)c23)CC1
Show InChI InChI=1S/C23H26N8O/c24-18-7-9-30(10-8-18)13-17-6-11-31-20(17)22(25-14-26-31)27-19-3-1-2-16(12-19)21-28-23(32-29-21)15-4-5-15/h1-3,6,11-12,14-15,18H,4-5,7-10,13,24H2,(H,25,26,27)
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Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335616
PNG
((1R,5S)-8-((4-((3-(2-isopropyl-2H-tetrazol-5-yl)ph...)
Show SMILES CC(C)n1nnc(n1)-c1cccc(Nc2ncnn3ccc(CN4C5CCC4CC(O)C5)c23)c1
Show InChI InChI=1S/C24H29N9O/c1-15(2)33-29-23(28-30-33)16-4-3-5-18(10-16)27-24-22-17(8-9-32(22)26-14-25-24)13-31-19-6-7-20(31)12-21(34)11-19/h3-5,8-10,14-15,19-21,34H,6-7,11-13H2,1-2H3,(H,25,26,27)
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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335630
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(3-(difluorome...)
Show SMILES CC(C)n1nnc(n1)-c1cc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)cc(c1)C(F)F
Show InChI InChI=1S/C23H28F2N10/c1-14(2)35-31-22(30-32-35)17-9-16(21(24)25)10-19(11-17)29-23-20-15(3-8-34(20)28-13-27-23)12-33-6-4-18(26)5-7-33/h3,8-11,13-14,18,21H,4-7,12,26H2,1-2H3,(H,27,28,29)
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n/an/a 55n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335664
PNG
(N-ethyl-4-((3-(2-isopropyl-2H-tetrazol-5-yl)phenyl...)
Show SMILES CCNC(=O)c1ccn2ncnc(Nc3cccc(c3)-c3nnn(n3)C(C)C)c12
Show InChI InChI=1S/C19H21N9O/c1-4-20-19(29)15-8-9-27-16(15)18(21-11-22-27)23-14-7-5-6-13(10-14)17-24-26-28(25-17)12(2)3/h5-12H,4H2,1-3H3,(H,20,29)(H,21,22,23)
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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335589
PNG
(5-((3-aminopyrrolidin-1-yl)methyl)-N-(3-(5-isoprop...)
Show SMILES CC(C)c1nnc(s1)-c1cccc(Nc2ncnn3ccc(CN4CCC(N)C4)c23)c1
Show InChI InChI=1S/C22H26N8S/c1-14(2)21-27-28-22(31-21)15-4-3-5-18(10-15)26-20-19-16(6-9-30(19)25-13-24-20)11-29-8-7-17(23)12-29/h3-6,9-10,13-14,17H,7-8,11-12,23H2,1-2H3,(H,24,25,26)
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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335593
PNG
(3-((5-((4-aminopiperidin-1-yl)methyl)pyrrolo[2,1-f...)
Show SMILES CC(C)n1nnc(n1)-c1cc(O)cc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1
Show InChI InChI=1S/C22H28N10O/c1-14(2)32-28-21(27-29-32)16-9-18(11-19(33)10-16)26-22-20-15(3-8-31(20)25-13-24-22)12-30-6-4-17(23)5-7-30/h3,8-11,13-14,17,33H,4-7,12,23H2,1-2H3,(H,24,25,26)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335606
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(4-fluoro-3-(2...)
Show SMILES CC(C)(C)OC(=O)NC1CCN(Cc2ccn3ncnc(Nc4ccc(F)c(c4)C#N)c23)CC1
Show InChI InChI=1S/C24H28FN7O2/c1-24(2,3)34-23(33)30-18-7-9-31(10-8-18)14-16-6-11-32-21(16)22(27-15-28-32)29-19-4-5-20(25)17(12-19)13-26/h4-6,11-12,15,18H,7-10,14H2,1-3H3,(H,30,33)(H,27,28,29)
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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335609
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(2-fluoro-5-(5...)
Show SMILES CC(C)(C)OC(=O)NC1CCN(Cc2ccn3ncnc(Nc4cc(ccc4F)C#N)c23)CC1
Show InChI InChI=1S/C24H28FN7O2/c1-24(2,3)34-23(33)29-18-7-9-31(10-8-18)14-17-6-11-32-21(17)22(27-15-28-32)30-20-12-16(13-26)4-5-19(20)25/h4-6,11-12,15,18H,7-10,14H2,1-3H3,(H,29,33)(H,27,28,30)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335617
PNG
(N-(3-(2-isopropyl-2H-tetrazol-5-yl)phenyl)-5-(((1R...)
Show SMILES CC(C)n1nnc(n1)-c1cccc(Nc2ncnn3ccc(CN4C5CCC4CN(C)C5)c23)c1
Show InChI InChI=1S/C24H30N10/c1-16(2)34-29-23(28-30-34)17-5-4-6-19(11-17)27-24-22-18(9-10-33(22)26-15-25-24)12-32-20-7-8-21(32)14-31(3)13-20/h4-6,9-11,15-16,20-21H,7-8,12-14H2,1-3H3,(H,25,26,27)
PDB

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Bristol-Myers Squibb Company

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Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335624
PNG
(2-(((4-((3-(2-isopropyl-2H-tetrazol-5-yl)phenyl)am...)
Show SMILES CC(C)n1nnc(n1)-c1cccc(Nc2ncnn3ccc(CNCC#N)c23)c1
Show InChI InChI=1S/C19H20N10/c1-13(2)29-26-18(25-27-29)14-4-3-5-16(10-14)24-19-17-15(11-21-8-7-20)6-9-28(17)23-12-22-19/h3-6,9-10,12-13,21H,8,11H2,1-2H3,(H,22,23,24)
PDB

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n/an/a 1.10E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335625
PNG
((R)-2-amino-N-(3-((5-((4-aminopiperidin-1-yl)methy...)
Show SMILES CC(C)C[C@@H](N)C(=O)Nc1cccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1
Show InChI InChI=1S/C24H34N8O/c1-16(2)12-21(26)24(33)30-20-5-3-4-19(13-20)29-23-22-17(6-11-32(22)28-15-27-23)14-31-9-7-18(25)8-10-31/h3-6,11,13,15-16,18,21H,7-10,12,14,25-26H2,1-2H3,(H,30,33)(H,27,28,29)/t21-/m1/s1
PDB

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Bristol-Myers Squibb Company

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Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335636
PNG
(N-(3-(5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadi...)
Show SMILES CC(C)(CCl)c1nc(no1)-c1cccc(Nc2ncnn3cccc23)c1
Show InChI InChI=1S/C18H17ClN6O/c1-18(2,10-19)17-23-15(24-26-17)12-5-3-6-13(9-12)22-16-14-7-4-8-25(14)21-11-20-16/h3-9,11H,10H2,1-2H3,(H,20,21,22)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335649
PNG
(N-(3-(2-isopropyl-2H-tetrazol-5-yl)phenyl)-5-methy...)
Show SMILES Cc1ccn2ncnc(Nc3cccc(c3)-c3noc(n3)C(C)(C)CO)c12
Show InChI InChI=1S/C19H20N6O2/c1-12-7-8-25-15(12)17(20-11-21-25)22-14-6-4-5-13(9-14)16-23-18(27-24-16)19(2,3)10-26/h4-9,11,26H,10H2,1-3H3,(H,20,21,22)
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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM333457
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(3-(oxazol-5-y...)
Show SMILES NC1CCN(Cc2ccn3ncnc(Nc4cccc(c4)-c4cnco4)c23)CC1
Show InChI InChI=1S/C21H23N7O/c22-17-5-7-27(8-6-17)12-16-4-9-28-20(16)21(24-13-25-28)26-18-3-1-2-15(10-18)19-11-23-14-29-19/h1-4,9-11,13-14,17H,5-8,12,22H2,(H,24,25,26)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335576
PNG
(5-((3-aminoazetidin-1-yl)methyl)-N-(3-(5-methyl-1,...)
Show SMILES Cc1nnc(s1)-c1cccc(Nc2ncnn3ccc(CN4CC(N)C4)c23)c1
Show InChI InChI=1S/C19H20N8S/c1-12-24-25-19(28-12)13-3-2-4-16(7-13)23-18-17-14(8-26-9-15(20)10-26)5-6-27(17)22-11-21-18/h2-7,11,15H,8-10,20H2,1H3,(H,21,22,23)
PDB

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n/an/a 2.12E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335584
PNG
(N-(3-(5-isopropyl-1,3,4-thiadiazol-2-yl)phenyl)-5-...)
Show SMILES CNC1CCN(Cc2ccn3ncnc(Nc4cccc(c4)-c4nnc(s4)C(C)C)c23)CC1
Show InChI InChI=1S/C24H30N8S/c1-16(2)23-29-30-24(33-23)17-5-4-6-20(13-17)28-22-21-18(7-12-32(21)27-15-26-22)14-31-10-8-19(25-3)9-11-31/h4-7,12-13,15-16,19,25H,8-11,14H2,1-3H3,(H,26,27,28)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335585
PNG
(5-((3-aminoazetidin-1-yl)methyl)-N-(3-(5-isopropyl...)
Show SMILES CC(C)c1nnc(s1)-c1cccc(Nc2ncnn3ccc(CN4CC(N)C4)c23)c1
Show InChI InChI=1S/C21H24N8S/c1-13(2)20-26-27-21(30-20)14-4-3-5-17(8-14)25-19-18-15(9-28-10-16(22)11-28)6-7-29(18)24-12-23-19/h3-8,12-13,16H,9-11,22H2,1-2H3,(H,23,24,25)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335592
PNG
(N-(3-(5-isopropyl-1,3,4-thiadiazol-2-yl)phenyl)-5-...)
Show SMILES CC(C)c1nnc(s1)-c1cccc(Nc2ncnn3ccc(CN4CCNCC4)c23)c1
Show InChI InChI=1S/C22H26N8S/c1-15(2)21-27-28-22(31-21)16-4-3-5-18(12-16)26-20-19-17(6-9-30(19)25-14-24-20)13-29-10-7-23-8-11-29/h3-6,9,12,14-15,23H,7-8,10-11,13H2,1-2H3,(H,24,25,26)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335612
PNG
(N-(3-(5-isopropyl-1,3,4-thiadiazol-2-yl)phenyl)-5-...)
Show SMILES CC(C)c1nnc(s1)-c1cccc(Nc2ncnn3ccc(CN4CCN(C)CC4)c23)c1
Show InChI InChI=1S/C23H28N8S/c1-16(2)22-27-28-23(32-22)17-5-4-6-19(13-17)26-21-20-18(7-8-31(20)25-15-24-21)14-30-11-9-29(3)10-12-30/h4-8,13,15-16H,9-12,14H2,1-3H3,(H,24,25,26)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335613
PNG
(N-(3-(5-isopropyl-1,3,4-thiadiazol-2-yl)phenyl)-5-...)
Show SMILES CC(C)c1nnc(s1)-c1cccc(Nc2ncnn3ccc(CN4CCOCC4)c23)c1
Show InChI InChI=1S/C22H25N7OS/c1-15(2)21-26-27-22(31-21)16-4-3-5-18(12-16)25-20-19-17(6-7-29(19)24-14-23-20)13-28-8-10-30-11-9-28/h3-7,12,14-15H,8-11,13H2,1-2H3,(H,23,24,25)
PDB

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n/an/a 3.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335626
PNG
(5-((4-aminopiperidin-1-yl)methyl)-7-bromo-N-(3-(ox...)
Show SMILES NC1CCN(Cc2cc(Br)n3ncnc(Nc4cccc(c4)-c4cnco4)c23)CC1
Show InChI InChI=1S/C21H22BrN7O/c22-19-9-15(11-28-6-4-16(23)5-7-28)20-21(25-12-26-29(19)20)27-17-3-1-2-14(8-17)18-10-24-13-30-18/h1-3,8-10,12-13,16H,4-7,11,23H2,(H,25,26,27)
PDB

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n/an/a 3.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335627
PNG
(N1-((4-((3-(5-isopropyl-1,3,4-thiadiazol-2-yl)phen...)
Show SMILES CC(C)c1nnc(s1)-c1cccc(Nc2ncnn3c(Br)cc(CNCCCN)c23)c1
Show InChI InChI=1S/C21H25BrN8S/c1-13(2)20-28-29-21(31-20)14-5-3-6-16(9-14)27-19-18-15(11-24-8-4-7-23)10-17(22)30(18)26-12-25-19/h3,5-6,9-10,12-13,24H,4,7-8,11,23H2,1-2H3,(H,25,26,27)
PDB

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Bristol-Myers Squibb Company

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Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335631
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(3-(5-cyclopen...)
Show SMILES NC1CCN(Cc2ccn3ncnc(Nc4cccc(c4)-c4noc(n4)C4CCCC4)c23)CC1
Show InChI InChI=1S/C25H30N8O/c26-20-9-11-32(12-10-20)15-19-8-13-33-22(19)24(27-16-28-33)29-21-7-3-6-18(14-21)23-30-25(34-31-23)17-4-1-2-5-17/h3,6-8,13-14,16-17,20H,1-2,4-5,9-12,15,26H2,(H,27,28,29)
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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335634
PNG
(N-(3-(2-isopropyl-2H-tetrazol-5-yl)phenyl)pyrrolo[...)
Show SMILES CC(C)n1nnc(n1)-c1cccc(Nc2ncnn3cccc23)c1
Show InChI InChI=1S/C16H16N8/c1-11(2)24-21-15(20-22-24)12-5-3-6-13(9-12)19-16-14-7-4-8-23(14)18-10-17-16/h3-11H,1-2H3,(H,17,18,19)
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Bristol-Myers Squibb Company

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Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335637
PNG
(N-(3-(5-isopropyl-1, 3, 4-thiadiazol-2-yl)phenyl)p...)
Show SMILES CC(C)c1nnc(s1)-c1cccc(Nc2ncnn3cccc23)c1
Show InChI InChI=1S/C17H16N6S/c1-11(2)16-21-22-17(24-16)12-5-3-6-13(9-12)20-15-14-7-4-8-23(14)19-10-18-15/h3-11H,1-2H3,(H,18,19,20)
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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335645
PNG
(3-(5-isopropyl-1,2,4-oxadiazol-3-yl)-5-(pyrrolo[2,...)
Show SMILES CC(C)c1nc(no1)-c1cc(O)cc(Nc2ncnn3cccc23)c1
Show InChI InChI=1S/C17H16N6O2/c1-10(2)17-21-15(22-25-17)11-6-12(8-13(24)7-11)20-16-14-4-3-5-23(14)19-9-18-16/h3-10,24H,1-2H3,(H,18,19,20)
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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335656
PNG
(US9737542, Example 96 | ethyl 4-((3-(2-isopropyl-2...)
Show SMILES CCOC(=O)c1ccn2ncnc(Nc3cccc(c3)-c3nnn(n3)C(C)C)c12
Show InChI InChI=1S/C19H20N8O2/c1-4-29-19(28)15-8-9-26-16(15)18(20-11-21-26)22-14-7-5-6-13(10-14)17-23-25-27(24-17)12(2)3/h5-12H,4H2,1-3H3,(H,20,21,22)
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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335661
PNG
(4-((3-(2-isopropyl-2H-tetrazol-5-yl)phenyl)amino)-...)
Show SMILES CC(C)n1nnc(n1)-c1cccc(Nc2ncnn3ccc(C(=O)N(C)C)c23)c1
Show InChI InChI=1S/C19H21N9O/c1-12(2)28-24-17(23-25-28)13-6-5-7-14(10-13)22-18-16-15(19(29)26(3)4)8-9-27(16)21-11-20-18/h5-12H,1-4H3,(H,20,21,22)
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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335663
PNG
(4-((3-(2-isopropyl-2H-tetrazol-5-yl)phenyl)amino)-...)
Show SMILES CNC(=O)c1ccn2ncnc(Nc3cccc(c3)-c3nnn(n3)C(C)C)c12
Show InChI InChI=1S/C18H19N9O/c1-11(2)27-24-16(23-25-27)12-5-4-6-13(9-12)22-17-15-14(18(28)19-3)7-8-26(15)21-10-20-17/h4-11H,1-3H3,(H,19,28)(H,20,21,22)
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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335572
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(3-(5-ethyl-4H...)
Show SMILES CCc1nnc([nH]1)-c1cccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1
Show InChI InChI=1S/C22H27N9/c1-2-19-27-21(29-28-19)15-4-3-5-18(12-15)26-22-20-16(6-11-31(20)25-14-24-22)13-30-9-7-17(23)8-10-30/h3-6,11-12,14,17H,2,7-10,13,23H2,1H3,(H,24,25,26)(H,27,28,29)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335573
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(3-(3-phenyl-1...)
Show SMILES NC1CCN(Cc2ccn3ncnc(Nc4cccc(c4)-c4nc(no4)-c4ccccc4)c23)CC1
Show InChI InChI=1S/C26H26N8O/c27-21-10-12-33(13-11-21)16-20-9-14-34-23(20)25(28-17-29-34)30-22-8-4-7-19(15-22)26-31-24(32-35-26)18-5-2-1-3-6-18/h1-9,14-15,17,21H,10-13,16,27H2,(H,28,29,30)
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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335578
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(3-(5-propyl-1...)
Show SMILES CCCc1nnc(s1)-c1cccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1
Show InChI InChI=1S/C23H28N8S/c1-2-4-20-28-29-23(32-20)16-5-3-6-19(13-16)27-22-21-17(7-12-31(21)26-15-25-22)14-30-10-8-18(24)9-11-30/h3,5-7,12-13,15,18H,2,4,8-11,14,24H2,1H3,(H,25,26,27)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335583
PNG
(N-(3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)phenyl)-...)
Show SMILES C(N1CC2CNCC2C1)c1ccn2ncnc(Nc3cccc(c3)-c3nnc(s3)C3CC3)c12
Show InChI InChI=1S/C24H26N8S/c1-2-16(24-30-29-23(33-24)15-4-5-15)8-20(3-1)28-22-21-17(6-7-32(21)27-14-26-22)11-31-12-18-9-25-10-19(18)13-31/h1-3,6-8,14-15,18-19,25H,4-5,9-13H2,(H,26,27,28)
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Bristol-Myers Squibb Company

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Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335591
PNG
(N-(3-(2-isopropyl-2H-tetrazol-5-yl)phenyl)-5-(pipe...)
Show SMILES CC(C)n1cc(nn1)-c1cccc(Nc2ncnn3ccc(CN4CCNCC4)c23)c1
Show InChI InChI=1S/C22H27N9/c1-16(2)31-14-20(27-28-31)17-4-3-5-19(12-17)26-22-21-18(6-9-30(21)25-15-24-22)13-29-10-7-23-8-11-29/h3-6,9,12,14-16,23H,7-8,10-11,13H2,1-2H3,(H,24,25,26)
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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335594
PNG
(3-((5-((4-aminopiperidin-1-yl)methyl)pyrrolo[2,1-f...)
Show SMILES CC(C)c1nc(no1)-c1cc(O)cc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1
Show InChI InChI=1S/C23H28N8O2/c1-14(2)23-28-21(29-33-23)16-9-18(11-19(32)10-16)27-22-20-15(3-8-31(20)26-13-25-22)12-30-6-4-17(24)5-7-30/h3,8-11,13-14,17,32H,4-7,12,24H2,1-2H3,(H,25,26,27)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335602
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(3-chloro-5-(5...)
Show SMILES CC(C)c1nc(no1)-c1cc(Cl)cc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1
Show InChI InChI=1S/C23H27ClN8O/c1-14(2)23-29-21(30-33-23)16-9-17(24)11-19(10-16)28-22-20-15(3-8-32(20)27-13-26-22)12-31-6-4-18(25)5-7-31/h3,8-11,13-14,18H,4-7,12,25H2,1-2H3,(H,26,27,28)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335615
PNG
(N-(3-(2-isopropyl-2H-tetrazol-5-yl)phenyl)-5-((8-m...)
Show SMILES CC(C)n1nnc(n1)-c1cccc(Nc2ncnn3ccc(CNC4CC5CCC(C4)N5C)c23)c1
Show InChI InChI=1S/C25H32N10/c1-16(2)35-31-24(30-32-35)17-5-4-6-19(11-17)29-25-23-18(9-10-34(23)28-15-27-25)14-26-20-12-21-7-8-22(13-20)33(21)3/h4-6,9-11,15-16,20-22,26H,7-8,12-14H2,1-3H3,(H,27,28,29)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335618
PNG
(N-(3-(2-isopropyl-2H-tetrazol-5-yl)phenyl)-5-(((3-...)
Show SMILES CC(C)n1nnc(n1)-c1cccc(NCc2ccn3ncnc(Nc4cccc(c4)-c4nnn(n4)C(C)C)c23)c1
Show InChI InChI=1S/C27H29N13/c1-17(2)39-34-25(32-36-39)19-7-5-9-22(13-19)28-15-21-11-12-38-24(21)27(29-16-30-38)31-23-10-6-8-20(14-23)26-33-37-40(35-26)18(3)4/h5-14,16-18,28H,15H2,1-4H3,(H,29,30,31)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335647
PNG
(N-(3-(5-isopropyl-1,3,4-thiadiazol-2-yl)phenyl)-5-...)
Show SMILES CC(C)c1nnc(s1)-c1cccc(Nc2ncnn3ccc(C)c23)c1
Show InChI InChI=1S/C18H18N6S/c1-11(2)17-22-23-18(25-17)13-5-4-6-14(9-13)21-16-15-12(3)7-8-24(15)20-10-19-16/h4-11H,1-3H3,(H,19,20,21)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335648
PNG
(N-(3-(2-isopropyl-2H-tetrazol-5-yl)phenyl)-5-methy...)
Show SMILES CC(C)n1nnc(n1)-c1cccc(Nc2ncnn3ccc(C)c23)c1
Show InChI InChI=1S/C17H18N8/c1-11(2)25-22-16(21-23-25)13-5-4-6-14(9-13)20-17-15-12(3)7-8-24(15)19-10-18-17/h4-11H,1-3H3,(H,18,19,20)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335570
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(3-(5-methyl-1...)
Show SMILES Cc1nc(no1)-c1cccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1
Show InChI InChI=1S/C21H24N8O/c1-14-25-20(27-30-14)15-3-2-4-18(11-15)26-21-19-16(5-10-29(19)24-13-23-21)12-28-8-6-17(22)7-9-28/h2-5,10-11,13,17H,6-9,12,22H2,1H3,(H,23,24,26)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335579
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(3-(5-cyclohex...)
Show SMILES NC1CCN(Cc2ccn3ncnc(Nc4cccc(c4)-c4noc(n4)C4CCCCC4)c23)CC1
Show InChI InChI=1S/C26H32N8O/c27-21-10-12-33(13-11-21)16-20-9-14-34-23(20)25(28-17-29-34)30-22-8-4-7-19(15-22)24-31-26(35-32-24)18-5-2-1-3-6-18/h4,7-9,14-15,17-18,21H,1-3,5-6,10-13,16,27H2,(H,28,29,30)
PDB

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Bristol-Myers Squibb Company

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Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335581
PNG
(N-(3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)phenyl)-...)
Show SMILES CNC1CCN(Cc2ccn3ncnc(Nc4cccc(c4)-c4nnc(s4)C4CC4)c23)CC1
Show InChI InChI=1S/C24H28N8S/c1-25-19-8-10-31(11-9-19)14-18-7-12-32-21(18)22(26-15-27-32)28-20-4-2-3-17(13-20)24-30-29-23(33-24)16-5-6-16/h2-4,7,12-13,15-16,19,25H,5-6,8-11,14H2,1H3,(H,26,27,28)
PDB

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Bristol-Myers Squibb Company

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Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335597
PNG
(N-(3-(5-isopropyl-1,3,4-oxadiazol-2-yl)phenyl)-5-(...)
Show SMILES CNC1CCN(Cc2ccn3ncnc(Nc4cccc(c4)-c4nnc(o4)C(C)C)c23)CC1
Show InChI InChI=1S/C24H30N8O/c1-16(2)23-29-30-24(33-23)17-5-4-6-20(13-17)28-22-21-18(7-12-32(21)27-15-26-22)14-31-10-8-19(25-3)9-11-31/h4-7,12-13,15-16,19,25H,8-11,14H2,1-3H3,(H,26,27,28)
PDB

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n/an/a 55n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335598
PNG
(N-(3-(5-(tert-butyl)-1,2,4-oxadiazol-3-yl)phenyl)-...)
Show SMILES CNC1CCN(Cc2ccn3ncnc(Nc4cccc(c4)-c4noc(n4)C(C)(C)C)c23)CC1
Show InChI InChI=1S/C25H32N8O/c1-25(2,3)24-30-22(31-34-24)17-6-5-7-20(14-17)29-23-21-18(8-13-33(21)28-16-27-23)15-32-11-9-19(26-4)10-12-32/h5-8,13-14,16,19,26H,9-12,15H2,1-4H3,(H,27,28,29)
PDB

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n/an/a 55n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335603
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(3-fluoro-5-(5...)
Show SMILES CC(C)c1nc(no1)-c1cc(F)cc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1
Show InChI InChI=1S/C23H27FN8O/c1-14(2)23-29-21(30-33-23)16-9-17(24)11-19(10-16)28-22-20-15(3-8-32(20)27-13-26-22)12-31-6-4-18(25)5-7-31/h3,8-11,13-14,18H,4-7,12,25H2,1-2H3,(H,26,27,28)
PDB

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n/an/a 55n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335628
PNG
(N1-((4-((3-(5-isopropyl-1,3,4-thiadiazol-2-yl)phen...)
Show SMILES CC(CN)CNCc1ccn2ncnc(Nc3cccc(c3)-c3nnc(s3)C(C)C)c12
Show InChI InChI=1S/C22H28N8S/c1-14(2)21-28-29-22(31-21)16-5-4-6-18(9-16)27-20-19-17(12-24-11-15(3)10-23)7-8-30(19)26-13-25-20/h4-9,13-15,24H,10-12,23H2,1-3H3,(H,25,26,27)
PDB

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n/an/a 550n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335629
PNG
(5-((3-(aminomethyl)piperidin-1-yl)methyl)-N-(3-(5-...)
Show SMILES CC(C)c1nnc(s1)-c1cccc(Nc2ncnn3ccc(CN4CCCC(CN)C4)c23)c1
Show InChI InChI=1S/C24H30N8S/c1-16(2)23-29-30-24(33-23)18-6-3-7-20(11-18)28-22-21-19(8-10-32(21)27-15-26-22)14-31-9-4-5-17(12-25)13-31/h3,6-8,10-11,15-17H,4-5,9,12-14,25H2,1-2H3,(H,26,27,28)
PDB

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n/an/a 3.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335633
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(4-(2-isopropy...)
Show SMILES CC(C)n1nnc(n1)-c1cc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)cc2[nH]cnc12
Show InChI InChI=1S/C23H28N12/c1-14(2)35-31-22(30-32-35)18-9-17(10-19-20(18)26-12-25-19)29-23-21-15(3-8-34(21)28-13-27-23)11-33-6-4-16(24)5-7-33/h3,8-10,12-14,16H,4-7,11,24H2,1-2H3,(H,25,26)(H,27,28,29)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335638
PNG
(N-(3-(5-isopropyl-1,3,4-oxadiazol-2-yl)phenyl)pyrr...)
Show SMILES CC(C)c1nnc(o1)-c1cccc(Nc2ncnn3cccc23)c1
Show InChI InChI=1S/C17H16N6O/c1-11(2)16-21-22-17(24-16)12-5-3-6-13(9-12)20-15-14-7-4-8-23(14)19-10-18-15/h3-11H,1-2H3,(H,18,19,20)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335642
PNG
(N-(3-(5-(1-amino-2-methylpropan-2-yl)-1,2,4-oxadia...)
Show SMILES CC(C)(CN=[N+]=[N-])c1nc(no1)-c1cccc(Nc2ncnn3cccc23)c1
Show InChI InChI=1S/C18H17N9O/c1-18(2,10-21-26-19)17-24-15(25-28-17)12-5-3-6-13(9-12)23-16-14-7-4-8-27(14)22-11-20-16/h3-9,11H,10H2,1-2H3,(H,20,22,23)
PDB

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n/an/a 67n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335644
PNG
(3-(2-isopropyl-2H-tetrazol-5-yl)-5-(pyrrolo[2,1-f]...)
Show SMILES CC(C)n1nnc(n1)-c1cc(O)cc(Nc2ncnn3cccc23)c1
Show InChI InChI=1S/C16H16N8O/c1-10(2)24-21-15(20-22-24)11-6-12(8-13(25)7-11)19-16-14-4-3-5-23(14)18-9-17-16/h3-10,25H,1-2H3,(H,17,18,19)
PDB

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n/an/a 75n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335654
PNG
(US9737542, Example 94 | ethyl 4-((3-(5-isopropyl-1...)
Show SMILES CCOC(=O)c1ccn2ncnc(Nc3cccc(c3)-c3nnc(s3)C(C)C)c12
Show InChI InChI=1S/C20H20N6O2S/c1-4-28-20(27)15-8-9-26-16(15)17(21-11-22-26)23-14-7-5-6-13(10-14)19-25-24-18(29-19)12(2)3/h5-12H,4H2,1-3H3,(H,21,22,23)
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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335665
PNG
(N-(cyclopropylmethyl)-4-((3-(2-isopropyl-2H-tetraz...)
Show SMILES CC(C)n1nnc(n1)-c1cccc(Nc2ncnn3ccc(C(=O)NCC4CC4)c23)c1
Show InChI InChI=1S/C21H23N9O/c1-13(2)30-27-19(26-28-30)15-4-3-5-16(10-15)25-20-18-17(8-9-29(18)24-12-23-20)21(31)22-11-14-6-7-14/h3-5,8-10,12-14H,6-7,11H2,1-2H3,(H,22,31)(H,23,24,25)
PDB

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n/an/a 785n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335669
PNG
((4-aminopiperidin-1-yl)(4-((3-(2-isopropyl-2H-tetr...)
Show SMILES CC(C)n1nnc(n1)-c1cccc(Nc2ncnn3ccc(C(=O)N4CCC(N)CC4)c23)c1
Show InChI InChI=1S/C22H26N10O/c1-14(2)32-28-20(27-29-32)15-4-3-5-17(12-15)26-21-19-18(8-11-31(19)25-13-24-21)22(33)30-9-6-16(23)7-10-30/h3-5,8,11-14,16H,6-7,9-10,23H2,1-2H3,(H,24,25,26)
PDB

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n/an/a 4.77E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335561
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(3-vinylphenyl...)
Show SMILES NC1CCN(Cc2ccn3ncnc(Nc4cccc(C=C)c4)c23)CC1
Show InChI InChI=1S/C20H24N6/c1-2-15-4-3-5-18(12-15)24-20-19-16(6-11-26(19)23-14-22-20)13-25-9-7-17(21)8-10-25/h2-6,11-12,14,17H,1,7-10,13,21H2,(H,22,23,24)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335567
PNG
(2-(3-(3-((5-((4-aminopiperidin-1-yl)methyl)pyrrolo...)
Show SMILES CC(C)(CO)c1nc(no1)-c1cccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1
Show InChI InChI=1S/C24H30N8O2/c1-24(2,14-33)23-29-21(30-34-23)16-4-3-5-19(12-16)28-22-20-17(6-11-32(20)27-15-26-22)13-31-9-7-18(25)8-10-31/h3-6,11-12,15,18,33H,7-10,13-14,25H2,1-2H3,(H,26,27,28)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335569
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(3-(1-methyl-1...)
Show SMILES Cn1ccc(n1)-c1cccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1
Show InChI InChI=1S/C22H26N8/c1-28-9-8-20(27-28)16-3-2-4-19(13-16)26-22-21-17(5-12-30(21)25-15-24-22)14-29-10-6-18(23)7-11-29/h2-5,8-9,12-13,15,18H,6-7,10-11,14,23H2,1H3,(H,24,25,26)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335574
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(3-(5-methyl-1...)
Show SMILES Cc1nnc(s1)-c1cccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1
Show InChI InChI=1S/C21H24N8S/c1-14-26-27-21(30-14)15-3-2-4-18(11-15)25-20-19-16(5-10-29(19)24-13-23-20)12-28-8-6-17(22)7-9-28/h2-5,10-11,13,17H,6-9,12,22H2,1H3,(H,23,24,25)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335575
PNG
(N-(3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl)-5-((4...)
Show SMILES CNC1CCN(Cc2ccn3ncnc(Nc4cccc(c4)-c4nnc(C)s4)c23)CC1
Show InChI InChI=1S/C22H26N8S/c1-15-27-28-22(31-15)16-4-3-5-19(12-16)26-21-20-17(6-11-30(20)25-14-24-21)13-29-9-7-18(23-2)8-10-29/h3-6,11-12,14,18,23H,7-10,13H2,1-2H3,(H,24,25,26)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335600
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(2-chloro-5-(5...)
Show SMILES CC(C)c1nc(no1)-c1ccc(Cl)c(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1
Show InChI InChI=1S/C23H27ClN8O/c1-14(2)23-29-21(30-33-23)15-3-4-18(24)19(11-15)28-22-20-16(5-10-32(20)27-13-26-22)12-31-8-6-17(25)7-9-31/h3-5,10-11,13-14,17H,6-9,12,25H2,1-2H3,(H,26,27,28)
PDB

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n/an/a 265n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335608
PNG
(5-((4-aminopiperidin-1-yl)methyl)-N-(3-fluoro-5-(2...)
Show SMILES CC(C)n1nnc(n1)-c1cc(F)cc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1
Show InChI InChI=1S/C22H27FN10/c1-14(2)33-29-21(28-30-33)16-9-17(23)11-19(10-16)27-22-20-15(3-8-32(20)26-13-25-22)12-31-6-4-18(24)5-7-31/h3,8-11,13-14,18H,4-7,12,24H2,1-2H3,(H,25,26,27)
PDB

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n/an/a 5.5n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335610
PNG
(N-(1-((4-((3-(5-isopropyl-1,3,4-thiadiazol-2-yl)ph...)
Show SMILES CC(C)c1nnc(s1)-c1cccc(Nc2ncnn3ccc(CN4CCC(CC4)NC(C)=O)c23)c1
Show InChI InChI=1S/C25H30N8OS/c1-16(2)24-30-31-25(35-24)18-5-4-6-21(13-18)29-23-22-19(7-12-33(22)27-15-26-23)14-32-10-8-20(9-11-32)28-17(3)34/h4-7,12-13,15-16,20H,8-11,14H2,1-3H3,(H,28,34)(H,26,27,29)
PDB

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Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335611
PNG
(N-(3-(2-isopropyl-2H-tetrazol-5-yl)phenyl)-5-((4-m...)
Show SMILES CC(C)n1nnc(n1)-c1cccc(Nc2ncnn3ccc(CN4CCN(C)CC4)c23)c1
Show InChI InChI=1S/C22H28N10/c1-16(2)32-27-21(26-28-32)17-5-4-6-19(13-17)25-22-20-18(7-8-31(20)24-15-23-22)14-30-11-9-29(3)10-12-30/h4-8,13,15-16H,9-12,14H2,1-3H3,(H,23,24,25)
PDB

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n/an/a 550n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335620
PNG
(N-(3-(2-isopropyl-2H-tetrazol-5-yl)phenyl)-5-((met...)
Show SMILES CNCc1ccn2ncnc(Nc3cccc(c3)-c3nnn(n3)C(C)C)c12
Show InChI InChI=1S/C18H21N9/c1-12(2)27-24-17(23-25-27)13-5-4-6-15(9-13)22-18-16-14(10-19-3)7-8-26(16)21-11-20-18/h4-9,11-12,19H,10H2,1-3H3,(H,20,21,22)
PDB

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n/an/a 550n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335646
PNG
(N-(3-(5-isopropyl-1,2,4-oxadiazol-3-yl)-5-methylpy...)
Show SMILES CC(C)c1nc(no1)-c1cccc(Nc2ncnn3ccc(C)c23)c1
Show InChI InChI=1S/C18H18N6O/c1-11(2)18-22-16(23-25-18)13-5-4-6-14(9-13)21-17-15-12(3)7-8-24(15)20-10-19-17/h4-11H,1-3H3,(H,19,20,21)
PDB

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UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 123n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335651
PNG
(N-(3-(5-(1-amino-2-methylpropan-2-yl)-1,2,4-oxadia...)
Show SMILES Cc1ccn2ncnc(Nc3cccc(c3)-c3noc(n3)C(C)(C)CN)c12
Show InChI InChI=1S/C19H21N7O/c1-12-7-8-26-15(12)17(21-11-22-26)23-14-6-4-5-13(9-14)16-24-18(27-25-16)19(2,3)10-20/h4-9,11H,10,20H2,1-3H3,(H,21,22,23)
PDB

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UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 63n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335653
PNG
(3-(5-isopropyl-1,2,4-oxadiazol-3-yl)-5-((5-methylp...)
Show SMILES CC(C)c1nc(no1)-c1cc(O)cc(Nc2ncnn3ccc(C)c23)c1
Show InChI InChI=1S/C18H18N6O2/c1-10(2)18-22-16(23-26-18)12-6-13(8-14(25)7-12)21-17-15-11(3)4-5-24(15)20-9-19-17/h4-10,25H,1-3H3,(H,19,20,21)
PDB

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UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 73n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335667
PNG
(N-(cyanomethyl)-4-((3-(2-isopropyl-2H-tetrazol-5-y...)
Show SMILES CC(C)n1nnc(n1)-c1cccc(Nc2ncnn3ccc(C(=O)NCC#N)c23)c1
Show InChI InChI=1S/C19H18N10O/c1-12(2)29-26-17(25-27-29)13-4-3-5-14(10-13)24-18-16-15(19(30)21-8-7-20)6-9-28(16)23-11-22-18/h3-6,9-12H,8H2,1-2H3,(H,21,30)(H,22,23,24)
PDB

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UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 469n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335668
PNG
(4-((3-(2-isopropyl-2H-tetrazol-5-yl)phenyl)amino)-...)
Show SMILES COCCNC(=O)c1ccn2ncnc(Nc3cccc(c3)-c3nnn(n3)C(C)C)c12
Show InChI InChI=1S/C20H23N9O2/c1-13(2)29-26-18(25-27-29)14-5-4-6-15(11-14)24-19-17-16(20(30)21-8-10-31-3)7-9-28(17)23-12-22-19/h4-7,9,11-13H,8,10H2,1-3H3,(H,21,30)(H,22,23,24)
PDB

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UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 289n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

More data for this
Ligand-Target Pair
AP2-associated protein kinase 1 (AAK1)


(Homo sapiens (Human))
BDBM335671
PNG
(US9737542, Example 111 | methyl 5-((4-aminopiperid...)
Show SMILES COC(=O)c1cn2ncnc(Nc3cccc(c3)-c3nnn(n3)C(C)C)c2c1CN1CCC(N)CC1
Show InChI InChI=1S/C24H30N10O2/c1-15(2)34-30-22(29-31-34)16-5-4-6-18(11-16)28-23-21-19(12-32-9-7-17(25)8-10-32)20(24(35)36-3)13-33(21)27-14-26-23/h4-6,11,13-15,17H,7-10,12,25H2,1-3H3,(H,26,27,28)
PDB

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UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 16n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substra...


US Patent US9737542 (2017)

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