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Compile Data Set for Download or QSAR

Found 162 hits with Last Name = 'karageorge' and Initial = 'gn'   
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))
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)
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n/an/a 3.30n/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)
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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
Melatonin receptor


(Homo sapiens (Human))
BDBM50155742
PNG
(1-[1-(2,2-Diphenyl-ethyl)-7-methoxy-3,4-dihydro-1H...)
Show SMILES COc1ccc2CCN(C(CC(c3ccccc3)c3ccccc3)c2c1)C(C)=O
Show InChI InChI=1S/C26H27NO2/c1-19(28)27-16-15-22-13-14-23(29-2)17-25(22)26(27)18-24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17,24,26H,15-16,18H2,1-2H3
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n/an/a 5.5n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Melatonin receptor type 1B


Bioorg Med Chem Lett 14: 5881-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.024
BindingDB Entry DOI: 10.7270/Q2T72GX4
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)
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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))
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)
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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))
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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n/an/a 7.30n/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
Melatonin receptor


(Homo sapiens (Human))
BDBM50155730
PNG
(1-[1-(2,2-Diphenyl-ethyl)-6,7-dimethoxy-3,4-dihydr...)
Show SMILES COc1cc2CCN(C(CC(c3ccccc3)c3ccccc3)c2cc1OC)C(C)=O
Show InChI InChI=1S/C27H29NO3/c1-19(29)28-15-14-22-16-26(30-2)27(31-3)18-24(22)25(28)17-23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,16,18,23,25H,14-15,17H2,1-3H3
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n/an/a 9.70n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Melatonin receptor type 1B


Bioorg Med Chem Lett 14: 5881-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.024
BindingDB Entry DOI: 10.7270/Q2T72GX4
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50155721
PNG
(1-(2,2-Diphenyl-ethyl)-6,7-dimethoxy-3,4-dihydro-1...)
Show SMILES COc1cc2CCN(C=O)C(CC(c3ccccc3)c3ccccc3)c2cc1OC
Show InChI InChI=1S/C26H27NO3/c1-29-25-15-21-13-14-27(18-28)24(23(21)17-26(25)30-2)16-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,15,17-18,22,24H,13-14,16H2,1-2H3
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n/an/a 9.90n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Melatonin receptor type 1B


Bioorg Med Chem Lett 14: 5881-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.024
BindingDB Entry DOI: 10.7270/Q2T72GX4
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)
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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))
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)
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n/an/a 14n/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))
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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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
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)
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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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n/an/a 21n/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
Melatonin receptor


(Homo sapiens (Human))
BDBM50155726
PNG
(1-(2,2-Diphenyl-ethyl)-6,7-dimethoxy-3,4-dihydro-1...)
Show SMILES COC(=O)N1CCc2cc(OC)c(OC)cc2C1CC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H29NO4/c1-30-25-16-21-14-15-28(27(29)32-3)24(23(21)18-26(25)31-2)17-22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,16,18,22,24H,14-15,17H2,1-3H3
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n/an/a 22n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Melatonin receptor type 1B


Bioorg Med Chem Lett 14: 5881-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.024
BindingDB Entry DOI: 10.7270/Q2T72GX4
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)
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n/an/a 22n/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
Melatonin receptor


(Homo sapiens (Human))
BDBM50155716
PNG
(1-[6-Bromo-1-(2,2-diphenyl-ethyl)-7-methoxy-3,4-di...)
Show SMILES COc1cc2C(CC(c3ccccc3)c3ccccc3)N(CCc2cc1Br)C(C)=O
Show InChI InChI=1S/C26H26BrNO2/c1-18(29)28-14-13-21-15-24(27)26(30-2)17-23(21)25(28)16-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,15,17,22,25H,13-14,16H2,1-2H3
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Melatonin receptor type 1B


Bioorg Med Chem Lett 14: 5881-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.024
BindingDB Entry DOI: 10.7270/Q2T72GX4
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50155744
PNG
(CHEMBL365648 | Cyclobutyl-(6,7-dimethoxy-1-pheneth...)
Show SMILES COc1cc2CCN(C(CCc3ccccc3)c2cc1OC)C(=O)C1CCC1
Show InChI InChI=1S/C24H29NO3/c1-27-22-15-19-13-14-25(24(26)18-9-6-10-18)21(20(19)16-23(22)28-2)12-11-17-7-4-3-5-8-17/h3-5,7-8,15-16,18,21H,6,9-14H2,1-2H3
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Melatonin receptor type 1B


Bioorg Med Chem Lett 14: 5881-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.024
BindingDB Entry DOI: 10.7270/Q2T72GX4
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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n/an/a 26n/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
Melatonin receptor


(Homo sapiens (Human))
BDBM50155718
PNG
(1-(2,2-Diphenyl-ethyl)-6,7-dimethoxy-3,4-dihydro-1...)
Show SMILES COc1cc2CCN(C(CC(c3ccccc3)c3ccccc3)c2cc1OC)C(N)=O
Show InChI InChI=1S/C26H28N2O3/c1-30-24-15-20-13-14-28(26(27)29)23(22(20)17-25(24)31-2)16-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,15,17,21,23H,13-14,16H2,1-2H3,(H2,27,29)
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Melatonin receptor type 1B


Bioorg Med Chem Lett 14: 5881-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.024
BindingDB Entry DOI: 10.7270/Q2T72GX4
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50155734
PNG
(1-[1-(2,2-Diphenyl-ethyl)-6,8-dimethoxy-3,4-dihydr...)
Show SMILES COc1cc2CCN(C(CC(c3ccccc3)c3ccccc3)c2c(OC)c1)C(C)=O
Show InChI InChI=1S/C27H29NO3/c1-19(29)28-15-14-22-16-23(30-2)17-26(31-3)27(22)25(28)18-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,16-17,24-25H,14-15,18H2,1-3H3
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n/an/a 45n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Melatonin receptor type 1B


Bioorg Med Chem Lett 14: 5881-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.024
BindingDB Entry DOI: 10.7270/Q2T72GX4
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)
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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))
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))
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)
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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))
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)
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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))
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)
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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

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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))
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)
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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))
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)
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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))
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

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))
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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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))
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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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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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))
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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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))
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)
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))
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
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))
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))
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)
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))
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)
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

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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))
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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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)
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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)
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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))
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)
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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))
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)
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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))
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)
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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
Melatonin receptor


(Homo sapiens (Human))
BDBM50155741
PNG
(1-(2,2-Diphenyl-ethyl)-6,7-dimethoxy-3,4-dihydro-1...)
Show SMILES CNC(=O)N1CCc2cc(OC)c(OC)cc2C1CC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H30N2O3/c1-28-27(30)29-15-14-21-16-25(31-2)26(32-3)18-23(21)24(29)17-22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,16,18,22,24H,14-15,17H2,1-3H3,(H,28,30)
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n/an/a 60n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Melatonin receptor type 1B


Bioorg Med Chem Lett 14: 5881-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.024
BindingDB Entry DOI: 10.7270/Q2T72GX4
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50155717
PNG
(1-[1-(2,2-Diphenyl-ethyl)-6,7-dimethoxy-3,4-dihydr...)
Show SMILES CCC(=O)N1CCc2cc(OC)c(OC)cc2C1CC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H31NO3/c1-4-28(30)29-16-15-22-17-26(31-2)27(32-3)19-24(22)25(29)18-23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,17,19,23,25H,4,15-16,18H2,1-3H3
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n/an/a 62n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Melatonin receptor type 1B


Bioorg Med Chem Lett 14: 5881-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.024
BindingDB Entry DOI: 10.7270/Q2T72GX4
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)
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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)
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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
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