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Compile Data Set for Download or QSAR

Found 118 hits of ic50 for UniProtKB: P08922   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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n/an/a 0.0700n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 by HotSpot assay relative to control


Bioorg Med Chem Lett 19: 4720-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.066
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Southeast University

Curated by ChEMBL


Assay Description
Inhibition of ROS (unknown origin) incubated for 1 hr by spectrophotometric analysis


Bioorg Med Chem 24: 3483-93 (2016)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM130912
PNG
(US8822500, [1])
Show SMILES C[C@@H](Cc1c(F)c(F)cc(F)c1F)Nc1cc[nH]c(=O)c1-c1nc2cc3C(=O)N(CCN(C)C)Cc3cc2[nH]1 |r|
Show InChI InChI=1S/C27H27F4N6O2/c1-13(8-16-23(30)17(28)11-18(29)24(16)31)33-19-4-5-32-26(38)22(19)25-34-20-9-14-12-37(7-6-36(2)3)27(39)15(14)10-21(20)35-25/h4-5,9-11,13,34-35H,6-8,12H2,1-3H3,(H2,32,33,38)/t13-/m0/s1
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n/an/a 0.205n/an/an/an/a7.5n/a



Chembridge Corporation

US Patent


Assay Description
Compounds to be tested were dissolved in 100% DMSO in a range of concentrations from 10-8 to 10-3 M including negative control (DMSO), then diluted w...


US Patent US8822500 (2014)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM144323
PNG
(US8969336, 567)
Show SMILES CC(C)c1nc(C(N)=O)c(Nc2ccc(cc2)N2CCN(C)CC2)nc1N[C@H]1CC[C@H](O)CC1 |r,wU:30.33,wD:27.29,(4.49,2.4,;4.49,.86,;5.99,.54,;3.15,.09,;1.77,.84,;.44,.07,;-.33,1.4,;.44,2.73,;-1.87,1.4,;.44,-1.47,;-.9,-2.24,;-2.23,-1.47,;-3.56,-2.24,;-4.9,-1.47,;-4.9,.07,;-3.56,.84,;-2.23,.07,;-6.23,.84,;-7.56,.07,;-8.9,.84,;-8.95,2.4,;-10.28,3.17,;-7.56,3.15,;-6.23,2.38,;1.77,-2.24,;3.11,-1.47,;4.44,-2.24,;5.77,-1.47,;7.11,-2.24,;8.44,-1.47,;8.44,.07,;9.77,.84,;7.11,.84,;5.77,.07,)|
Show InChI InChI=1/C25H37N7O2/c1-16(2)21-24(27-18-6-10-20(33)11-7-18)30-25(22(29-21)23(26)34)28-17-4-8-19(9-5-17)32-14-12-31(3)13-15-32/h4-5,8-9,16,18,20,33H,6-7,10-15H2,1-3H3,(H2,26,34)(H2,27,28,30)/t18-,20-
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n/an/a 0.230n/an/an/an/an/an/a



Astellas Pharma Inc.; Kotobuki Pharmaceutical Co., Ltd.

US Patent


Assay Description
A partial protein of only a kinase domain of ROS protein was purchased from Carna Biosciences Inc., Japan, and tests were conducted as in Test Exampl...


US Patent US8969336 (2015)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM130909
PNG
(US8822500, Stauro- sporine)
Show SMILES CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)
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n/an/a 0.248n/an/an/an/a7.5n/a



Chembridge Corporation

US Patent


Assay Description
Compounds to be tested were dissolved in 100% DMSO in a range of concentrations from 10-8 to 10-3 M including negative control (DMSO), then diluted w...


US Patent US8822500 (2014)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM144318
PNG
(US8969336, 553 | US8969336, 580)
Show SMILES COc1cc(Nc2nc(NC3CCOCC3)c(nc2C(N)=O)C(C)C)ccc1N1CCN(C)CC1
Show InChI InChI=1S/C25H37N7O3/c1-16(2)21-24(27-17-7-13-35-14-8-17)30-25(22(29-21)23(26)33)28-18-5-6-19(20(15-18)34-4)32-11-9-31(3)10-12-32/h5-6,15-17H,7-14H2,1-4H3,(H2,26,33)(H2,27,28,30)
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Astellas Pharma Inc.; Kotobuki Pharmaceutical Co., Ltd.

US Patent


Assay Description
A partial protein of only a kinase domain of ROS protein was purchased from Carna Biosciences Inc., Japan, and tests were conducted as in Test Exampl...


US Patent US8969336 (2015)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM130910
PNG
(US8822500, [4])
Show SMILES C[C@@H](Cc1c(F)c(F)cc(F)c1F)Nc1cc[nH]c(=O)c1-c1nc2cc3C(=O)N(Cc3cc2[nH]1)C1CCN(C)CC1 |r|
Show InChI InChI=1S/C29H29F4N6O2/c1-14(9-18-25(32)19(30)12-20(31)26(18)33)35-21-3-6-34-28(40)24(21)27-36-22-10-15-13-39(16-4-7-38(2)8-5-16)29(41)17(15)11-23(22)37-27/h3,6,10-12,14,16,36-37H,4-5,7-9,13H2,1-2H3,(H2,34,35,40)/t14-/m0/s1
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Chembridge Corporation

US Patent


Assay Description
Compounds to be tested were dissolved in 100% DMSO in a range of concentrations from 10-8 to 10-3 M including negative control (DMSO), then diluted w...


US Patent US8822500 (2014)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM144328
PNG
(US8969336, 572)
Show SMILES CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(CC3)C(C)C)c(C)c2)nc1N[C@H]1CC[C@H](O)CC1 |r,wU:29.31,wD:32.35,(5.27,1.66,;5.27,.12,;3.94,-.65,;2.55,.09,;1.22,-.68,;.45,.65,;1.22,1.99,;-1.09,.65,;1.22,-2.22,;-.11,-2.99,;-1.45,-2.22,;-1.45,-.68,;-2.78,.09,;-4.11,-.68,;-5.45,.09,;-6.78,-.68,;-8.12,.09,;-8.16,1.66,;-6.78,2.4,;-5.45,1.63,;-9.5,2.43,;-10.83,1.66,;-9.5,3.97,;-4.16,-2.25,;-5.5,-3.02,;-2.78,-2.99,;2.55,-2.99,;3.89,-2.22,;5.22,-2.99,;6.56,-2.22,;6.56,-.68,;7.89,.09,;9.22,-.68,;10.56,.09,;9.22,-2.22,;7.89,-2.99,)|
Show InChI InChI=1/C27H41N7O2/c1-5-22-26(29-19-6-9-21(35)10-7-19)32-27(24(31-22)25(28)36)30-20-8-11-23(18(4)16-20)34-14-12-33(13-15-34)17(2)3/h8,11,16-17,19,21,35H,5-7,9-10,12-15H2,1-4H3,(H2,28,36)(H2,29,30,32)/t19-,21-
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n/an/a 0.370n/an/an/an/an/an/a



Astellas Pharma Inc.; Kotobuki Pharmaceutical Co., Ltd.

US Patent


Assay Description
A partial protein of only a kinase domain of ROS protein was purchased from Carna Biosciences Inc., Japan, and tests were conducted as in Test Exampl...


US Patent US8969336 (2015)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM144321
PNG
(US8969336, 565)
Show SMILES CCc1nc(C(N)=O)c(Nc2ccc(cc2)N2CCN(C)CC2)nc1N[C@H]1CC[C@H](O)CC1 |r,wU:29.32,wD:26.28,(4.5,2.4,;4.5,.86,;3.17,.09,;1.79,.84,;.45,.07,;-.32,1.4,;.45,2.73,;-1.86,1.4,;.45,-1.47,;-.88,-2.24,;-2.22,-1.47,;-3.55,-2.24,;-4.88,-1.47,;-4.88,.07,;-3.55,.84,;-2.22,.07,;-6.22,.84,;-7.55,.07,;-8.88,.84,;-8.93,2.4,;-10.27,3.17,;-7.55,3.15,;-6.22,2.38,;1.79,-2.24,;3.12,-1.47,;4.45,-2.24,;5.79,-1.47,;7.12,-2.24,;8.45,-1.47,;8.45,.07,;9.79,.84,;7.12,.84,;5.79,.07,)|
Show InChI InChI=1/C24H35N7O2/c1-3-20-23(26-17-6-10-19(32)11-7-17)29-24(21(28-20)22(25)33)27-16-4-8-18(9-5-16)31-14-12-30(2)13-15-31/h4-5,8-9,17,19,32H,3,6-7,10-15H2,1-2H3,(H2,25,33)(H2,26,27,29)/t17-,19-
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Astellas Pharma Inc.; Kotobuki Pharmaceutical Co., Ltd.

US Patent


Assay Description
A partial protein of only a kinase domain of ROS protein was purchased from Carna Biosciences Inc., Japan, and tests were conducted as in Test Exampl...


US Patent US8969336 (2015)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM144319
PNG
(US8969336, 554 | US8969336, 581)
Show SMILES CC(C)c1nc(C(N)=O)c(Nc2ccc(cc2)N2CCN(C)CC2)nc1NC1CCOCC1
Show InChI InChI=1S/C24H35N7O2/c1-16(2)20-23(27-18-8-14-33-15-9-18)29-24(21(28-20)22(25)32)26-17-4-6-19(7-5-17)31-12-10-30(3)11-13-31/h4-7,16,18H,8-15H2,1-3H3,(H2,25,32)(H2,26,27,29)
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Astellas Pharma Inc.; Kotobuki Pharmaceutical Co., Ltd.

US Patent


Assay Description
A partial protein of only a kinase domain of ROS protein was purchased from Carna Biosciences Inc., Japan, and tests were conducted as in Test Exampl...


US Patent US8969336 (2015)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM130911
PNG
(US8822500, [2])
Show SMILES C[C@@H](Cc1c(F)c(F)cc(F)c1F)Nc1cc[nH]c(=O)c1-c1nc2cc3C(=O)N(CCN(C)C)C(=O)c3cc2[nH]1 |r|
Show InChI InChI=1S/C27H25F4N6O3/c1-12(8-15-22(30)16(28)11-17(29)23(15)31)33-18-4-5-32-25(38)21(18)24-34-19-9-13-14(10-20(19)35-24)27(40)37(26(13)39)7-6-36(2)3/h4-5,9-12,34-35H,6-8H2,1-3H3,(H2,32,33,38)/t12-/m0/s1
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n/an/a 0.436n/an/an/an/a7.5n/a



Chembridge Corporation

US Patent


Assay Description
Compounds to be tested were dissolved in 100% DMSO in a range of concentrations from 10-8 to 10-3 M including negative control (DMSO), then diluted w...


US Patent US8822500 (2014)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM144326
PNG
(US8969336, 570)
Show SMILES CC(C)c1nc(C(N)=O)c(Nc2ccc(N3CCC(CC3)N3CCN(C)CC3)c(c2)C(F)(F)F)nc1N[C@H]1CC[C@H](O)CC1 |r,wU:40.44,wD:37.40,(6.63,1.27,;6.63,-.27,;8.13,-.59,;5.29,-1.04,;3.91,-.3,;2.58,-1.07,;1.81,.27,;2.58,1.6,;.27,.27,;2.58,-2.61,;1.24,-3.38,;-.09,-2.61,;-.09,-1.07,;-1.42,-.3,;-2.76,-1.07,;-4.09,-.3,;-5.42,-1.07,;-6.76,-.3,;-6.76,1.24,;-5.42,2.01,;-4.09,1.24,;-8.09,2.01,;-8.09,3.55,;-9.43,4.32,;-10.81,3.58,;-12.14,4.35,;-10.76,2.01,;-9.43,1.24,;-2.81,-2.63,;-1.42,-3.38,;-4.14,-3.4,;-5.47,-4.17,;-3.37,-4.74,;-4.91,-2.07,;3.91,-3.38,;5.24,-2.61,;6.58,-3.38,;7.91,-2.61,;9.25,-3.38,;10.58,-2.61,;10.58,-1.07,;11.91,-.3,;9.25,-.3,;7.91,-1.07,)|
Show InChI InChI=1/C31H45F3N8O2/c1-19(2)26-29(36-20-4-7-23(43)8-5-20)39-30(27(38-26)28(35)44)37-21-6-9-25(24(18-21)31(32,33)34)42-12-10-22(11-13-42)41-16-14-40(3)15-17-41/h6,9,18-20,22-23,43H,4-5,7-8,10-17H2,1-3H3,(H2,35,44)(H2,36,37,39)/t20-,23-
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Astellas Pharma Inc.; Kotobuki Pharmaceutical Co., Ltd.

US Patent


Assay Description
A partial protein of only a kinase domain of ROS protein was purchased from Carna Biosciences Inc., Japan, and tests were conducted as in Test Exampl...


US Patent US8969336 (2015)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM144316
PNG
(US8969336, 549 | US8969336, 578)
Show SMILES CC(C)c1nc(C(N)=O)c(Nc2ccc(cc2)N2CCC(CC2)N2CCN(C)CC2)nc1NC1CCOCC1
Show InChI InChI=1S/C29H44N8O2/c1-20(2)25-28(32-22-10-18-39-19-11-22)34-29(26(33-25)27(30)38)31-21-4-6-23(7-5-21)36-12-8-24(9-13-36)37-16-14-35(3)15-17-37/h4-7,20,22,24H,8-19H2,1-3H3,(H2,30,38)(H2,31,32,34)
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Astellas Pharma Inc.; Kotobuki Pharmaceutical Co., Ltd.

US Patent


Assay Description
A partial protein of only a kinase domain of ROS protein was purchased from Carna Biosciences Inc., Japan, and tests were conducted as in Test Exampl...


US Patent US8969336 (2015)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM144317
PNG
(US8969336, 550 | US8969336, 579)
Show SMILES CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1NC1CCOCC1
Show InChI InChI=1S/C23H32FN7O2/c1-3-18-22(26-15-6-12-33-13-7-15)29-23(20(28-18)21(25)32)27-16-4-5-19(17(24)14-16)31-10-8-30(2)9-11-31/h4-5,14-15H,3,6-13H2,1-2H3,(H2,25,32)(H2,26,27,29)
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Astellas Pharma Inc.; Kotobuki Pharmaceutical Co., Ltd.

US Patent


Assay Description
A partial protein of only a kinase domain of ROS protein was purchased from Carna Biosciences Inc., Japan, and tests were conducted as in Test Exampl...


US Patent US8969336 (2015)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM144325
PNG
(US8969336, 569)
Show SMILES CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(CC3)N3CCN(C)CC3)c(C)c2)nc1N[C@H]1CC[C@H](O)CC1 |r,wU:33.36,wD:36.40,(6.63,1.24,;6.63,-.3,;5.29,-1.07,;3.91,-.33,;2.58,-1.1,;1.81,.24,;2.58,1.57,;.27,.24,;2.58,-2.64,;1.24,-3.41,;-.09,-2.64,;-.09,-1.1,;-1.42,-.33,;-2.76,-1.1,;-4.09,-.33,;-5.42,-1.1,;-6.76,-.33,;-6.76,1.21,;-5.42,1.98,;-4.09,1.21,;-8.09,1.98,;-8.09,3.52,;-9.43,4.29,;-10.81,3.55,;-12.14,4.32,;-10.76,1.98,;-9.43,1.21,;-2.81,-2.67,;-4.14,-3.44,;-1.42,-3.41,;3.91,-3.41,;5.24,-2.64,;6.58,-3.41,;7.91,-2.64,;7.91,-1.1,;9.25,-.33,;10.58,-1.1,;11.91,-.33,;10.58,-2.64,;9.25,-3.41,)|
Show InChI InChI=1/C30H46N8O2/c1-4-25-29(32-21-5-8-24(39)9-6-21)35-30(27(34-25)28(31)40)33-22-7-10-26(20(2)19-22)38-13-11-23(12-14-38)37-17-15-36(3)16-18-37/h7,10,19,21,23-24,39H,4-6,8-9,11-18H2,1-3H3,(H2,31,40)(H2,32,33,35)/t21-,24-
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n/an/a 0.650n/an/an/an/an/an/a



Astellas Pharma Inc.; Kotobuki Pharmaceutical Co., Ltd.

US Patent


Assay Description
A partial protein of only a kinase domain of ROS protein was purchased from Carna Biosciences Inc., Japan, and tests were conducted as in Test Exampl...


US Patent US8969336 (2015)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM130919
PNG
(US8822500, [18])
Show SMILES CC(Cc1cc(F)ccc1F)Nc1cc[nH]c(=O)c1-c1nc2cc3CN(CCN(C)C)C(=O)c3cc2[nH]1
Show InChI InChI=1S/C27H28F2N6O2/c1-15(10-16-11-18(28)4-5-20(16)29)31-21-6-7-30-26(36)24(21)25-32-22-12-17-14-35(9-8-34(2)3)27(37)19(17)13-23(22)33-25/h4-7,11-13,15H,8-10,14H2,1-3H3,(H,32,33)(H2,30,31,36)
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n/an/a 0.688n/an/an/an/a7.5n/a



Chembridge Corporation

US Patent


Assay Description
Compounds to be tested were dissolved in 100% DMSO in a range of concentrations from 10-8 to 10-3 M including negative control (DMSO), then diluted w...


US Patent US8822500 (2014)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50306682
PNG
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Korea University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin)


Eur J Med Chem 90: 195-208 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.023
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM144329
PNG
(US8969336, 573)
Show SMILES CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(CC3)N3CCN(C)CC3)c(C)c2)nc1N[C@H]1CC[C@](C)(O)CC1 |r,wU:36.41,wD:33.36,36.40,(3.43,-7.91,;3.43,-6.37,;2.09,-5.6,;.76,-6.37,;-.58,-5.6,;-1.91,-6.37,;-3.24,-5.6,;-1.91,-7.91,;-.58,-4.06,;-1.91,-3.29,;-1.91,-1.75,;-.58,-.98,;-.58,.56,;-1.91,1.33,;-1.91,2.87,;-.58,3.64,;-.58,5.18,;-1.91,5.95,;-3.24,5.18,;-3.24,3.64,;-1.91,7.49,;-3.24,8.26,;-3.24,9.8,;-1.91,10.57,;-1.91,12.11,;-.58,9.8,;-.58,8.26,;-3.24,.56,;-4.58,1.33,;-3.24,-.98,;.76,-3.29,;2.09,-4.06,;3.43,-3.29,;4.76,-4.06,;4.76,-5.6,;6.09,-6.37,;7.43,-5.6,;8.24,-6.91,;8.97,-5.65,;7.43,-4.06,;6.09,-3.29,)|
Show InChI InChI=1/C31H48N8O2/c1-5-25-29(33-22-8-12-31(3,41)13-9-22)36-30(27(35-25)28(32)40)34-23-6-7-26(21(2)20-23)39-14-10-24(11-15-39)38-18-16-37(4)17-19-38/h6-7,20,22,24,41H,5,8-19H2,1-4H3,(H2,32,40)(H2,33,34,36)/t22-,31-
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n/an/a 0.780n/an/an/an/an/an/a



Astellas Pharma Inc.; Kotobuki Pharmaceutical Co., Ltd.

US Patent


Assay Description
A partial protein of only a kinase domain of ROS protein was purchased from Carna Biosciences Inc., Japan, and tests were conducted as in Test Exampl...


US Patent US8969336 (2015)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM144322
PNG
(US8969336, 566)
Show SMILES CCc1nc(C(N)=O)c(Nc2ccc(cc2)N2CCC(CC2)N2CCN(C)CC2)nc1N[C@H]1CC[C@H](O)CC1 |r,wU:35.39,wD:32.35,(6.63,1.24,;6.63,-.3,;5.29,-1.07,;3.91,-.33,;2.58,-1.1,;1.81,.24,;2.58,1.57,;.27,.24,;2.58,-2.64,;1.24,-3.41,;-.09,-2.64,;-1.42,-3.41,;-2.76,-2.64,;-2.76,-1.1,;-1.42,-.33,;-.09,-1.1,;-4.09,-.33,;-5.42,-1.1,;-6.76,-.33,;-6.76,1.21,;-5.42,1.98,;-4.09,1.21,;-8.09,1.98,;-8.09,3.52,;-9.43,4.29,;-10.81,3.55,;-12.14,4.32,;-10.76,1.98,;-9.43,1.21,;3.91,-3.41,;5.24,-2.64,;6.58,-3.41,;7.91,-2.64,;9.25,-3.41,;10.58,-2.64,;10.58,-1.1,;11.91,-.33,;9.25,-.33,;7.91,-1.1,)|
Show InChI InChI=1/C29H44N8O2/c1-3-25-28(31-21-6-10-24(38)11-7-21)34-29(26(33-25)27(30)39)32-20-4-8-22(9-5-20)36-14-12-23(13-15-36)37-18-16-35(2)17-19-37/h4-5,8-9,21,23-24,38H,3,6-7,10-19H2,1-2H3,(H2,30,39)(H2,31,32,34)/t21-,24-
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n/an/a 0.860n/an/an/an/an/an/a



Astellas Pharma Inc.; Kotobuki Pharmaceutical Co., Ltd.

US Patent


Assay Description
A partial protein of only a kinase domain of ROS protein was purchased from Carna Biosciences Inc., Japan, and tests were conducted as in Test Exampl...


US Patent US8969336 (2015)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM144327
PNG
(US8969336, 571)
Show SMILES CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(CC3)N3CCN(C)CC3)c(C)c2)nc1N[C@H]1CC[C@@](C)(O)CC1 |r,wU:36.40,wD:36.41,33.36,(3.3,-7.91,;3.3,-6.37,;1.97,-5.6,;.64,-6.37,;-.7,-5.6,;-2.03,-6.37,;-3.36,-5.6,;-2.03,-7.91,;-.7,-4.06,;-2.03,-3.29,;-2.03,-1.75,;-.7,-.98,;-.7,.56,;-2.03,1.33,;-2.03,2.87,;-.7,3.64,;-.7,5.18,;-2.03,5.95,;-3.36,5.18,;-3.36,3.64,;-2.03,7.49,;-3.36,8.26,;-3.36,9.8,;-2.03,10.57,;-2.03,12.11,;-.7,9.8,;-.7,8.26,;-3.36,.56,;-4.7,1.33,;-3.36,-.98,;.64,-3.29,;1.97,-4.06,;3.3,-3.29,;4.64,-4.06,;4.64,-5.6,;5.97,-6.37,;7.3,-5.6,;8.12,-6.91,;8.84,-5.65,;7.3,-4.06,;5.97,-3.29,)|
Show InChI InChI=1/C31H48N8O2/c1-5-25-29(33-22-8-12-31(3,41)13-9-22)36-30(27(35-25)28(32)40)34-23-6-7-26(21(2)20-23)39-14-10-24(11-15-39)38-18-16-37(4)17-19-38/h6-7,20,22,24,41H,5,8-19H2,1-4H3,(H2,32,40)(H2,33,34,36)/t22-,31+
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n/an/a 0.860n/an/an/an/an/an/a



Astellas Pharma Inc.; Kotobuki Pharmaceutical Co., Ltd.

US Patent


Assay Description
A partial protein of only a kinase domain of ROS protein was purchased from Carna Biosciences Inc., Japan, and tests were conducted as in Test Exampl...


US Patent US8969336 (2015)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM144324
PNG
(US8969336, 568)
Show SMILES CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(CC3)N3CCN(C)CC3)c(c2)C(F)(F)F)nc1N[C@H]1CC[C@H](O)CC1 |r,wU:39.43,wD:36.39,(6.59,1.24,;6.59,-.3,;5.26,-1.07,;3.88,-.33,;2.55,-1.1,;1.46,-.01,;1.85,1.48,;-.03,-.41,;2.55,-2.64,;1.21,-3.41,;-.12,-2.64,;-.12,-1.1,;-1.46,-.33,;-2.79,-1.1,;-4.12,-.33,;-5.46,-1.1,;-6.79,-.33,;-6.79,1.21,;-5.46,1.98,;-4.12,1.21,;-8.12,1.98,;-8.12,3.52,;-9.46,4.29,;-10.84,3.55,;-12.17,4.32,;-10.79,1.98,;-9.46,1.21,;-2.84,-2.67,;-1.46,-3.41,;-4.17,-3.44,;-5.5,-4.21,;-3.4,-4.77,;-4.94,-2.1,;3.88,-3.41,;5.21,-2.64,;6.55,-3.41,;7.88,-2.64,;9.21,-3.41,;10.55,-2.64,;10.55,-1.1,;11.88,-.33,;9.21,-.33,;7.88,-1.1,)|
Show InChI InChI=1/C30H43F3N8O2/c1-3-24-28(35-19-4-7-22(42)8-5-19)38-29(26(37-24)27(34)43)36-20-6-9-25(23(18-20)30(31,32)33)41-12-10-21(11-13-41)40-16-14-39(2)15-17-40/h6,9,18-19,21-22,42H,3-5,7-8,10-17H2,1-2H3,(H2,34,43)(H2,35,36,38)/t19-,22-
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Astellas Pharma Inc.; Kotobuki Pharmaceutical Co., Ltd.

US Patent


Assay Description
A partial protein of only a kinase domain of ROS protein was purchased from Carna Biosciences Inc., Japan, and tests were conducted as in Test Exampl...


US Patent US8969336 (2015)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a<1n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) after 40 mins by scintillation counting analysis


Eur J Med Chem 102: 600-10 (2015)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a<1n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of ROS


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM144320
PNG
(US8969336, 558 | US8969336, 582)
Show SMILES CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(CC3)C3CCN(C)CC3)c(C)c2)nc1NC1CCOCC1
Show InChI InChI=1S/C29H44N8O2/c1-4-24-28(31-21-9-17-39-18-10-21)34-29(26(33-24)27(30)38)32-22-5-6-25(20(2)19-22)37-15-13-36(14-16-37)23-7-11-35(3)12-8-23/h5-6,19,21,23H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)
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n/an/a 1.20n/an/an/an/an/an/a



Astellas Pharma Inc.; Kotobuki Pharmaceutical Co., Ltd.

US Patent


Assay Description
A partial protein of only a kinase domain of ROS protein was purchased from Carna Biosciences Inc., Japan, and tests were conducted as in Test Exampl...


US Patent US8969336 (2015)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM144309
PNG
(US8969336, 512 | US8969336, 574)
Show SMILES CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(CC3)N3CCN(C)CC3)c(C)c2)nc1NC1CCOCC1
Show InChI InChI=1S/C29H44N8O2/c1-4-24-28(31-21-9-17-39-18-10-21)34-29(26(33-24)27(30)38)32-22-5-6-25(20(2)19-22)37-11-7-23(8-12-37)36-15-13-35(3)14-16-36/h5-6,19,21,23H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)
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Astellas Pharma Inc.; Kotobuki Pharmaceutical Co., Ltd.

US Patent


Assay Description
A partial protein of only a kinase domain of ROS protein was purchased from Carna Biosciences Inc., Japan, and tests were conducted as in Test Exampl...


US Patent US8969336 (2015)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM144331
PNG
(US8969336, 575)
Show SMILES CN1CCN(CC1)C1CCN(CC1)c1ccc(Nc2nc(N[C@H]3CC[C@H](O)CC3)c(Cl)nc2C(N)=O)cc1C |r,wU:25.27,wD:22.23,(-12.05,4.35,;-10.72,3.58,;-9.34,4.32,;-8,3.55,;-8,2.01,;-9.34,1.24,;-10.67,2.01,;-6.67,1.24,;-6.67,-.3,;-5.33,-1.07,;-4,-.3,;-4,1.24,;-5.33,2.01,;-2.67,-1.07,;-1.33,-.3,;,-1.07,;,-2.61,;1.33,-3.38,;2.67,-2.61,;4,-3.38,;5.33,-2.61,;6.67,-3.38,;8,-2.61,;9.34,-3.38,;10.67,-2.61,;10.67,-1.07,;12,-.3,;9.34,-.3,;8,-1.07,;5.33,-1.07,;6.67,-.3,;4,-.3,;2.67,-1.07,;1.9,.27,;2.67,1.6,;.36,.27,;-1.33,-3.38,;-2.72,-2.63,;-4.05,-3.4,)|
Show InChI InChI=1/C28H41ClN8O2/c1-18-17-20(5-8-23(18)37-11-9-21(10-12-37)36-15-13-35(2)14-16-36)32-27-24(26(30)39)33-25(29)28(34-27)31-19-3-6-22(38)7-4-19/h5,8,17,19,21-22,38H,3-4,6-7,9-16H2,1-2H3,(H2,30,39)(H2,31,32,34)/t19-,22-
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Astellas Pharma Inc.; Kotobuki Pharmaceutical Co., Ltd.

US Patent


Assay Description
A partial protein of only a kinase domain of ROS protein was purchased from Carna Biosciences Inc., Japan, and tests were conducted as in Test Exampl...


US Patent US8969336 (2015)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50296896
PNG
((S)-2-(3-(3-hydroxy-5-methylphenyl)-4-(6-(2-hydrox...)
Show SMILES C[C@H](O)CNc1cc(nc(n1)-c1cccnc1)-c1cn(CC#N)nc1-c1cc(C)cc(O)c1 |r|
Show InChI InChI=1S/C24H23N7O2/c1-15-8-18(10-19(33)9-15)23-20(14-31(30-23)7-5-25)21-11-22(27-12-16(2)32)29-24(28-21)17-4-3-6-26-13-17/h3-4,6,8-11,13-14,16,32-33H,7,12H2,1-2H3,(H,27,28,29)/t16-/m0/s1
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Korea University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay


Eur J Med Chem 90: 195-208 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.023
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50204615
PNG
(CHEMBL3921664)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(N\N=C\c2ccc(F)cc2)ncc1Cl
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Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) using peptide as substrate after 60 mins by HTRF assay


Eur J Med Chem 123: 80-89 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.056
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM144314
PNG
(US8969336, 546 | US8969336, 576)
Show SMILES CCc1nc(C(N)=O)c(Nc2ccc(cc2)N2CCC(CC2)N2CCN(C)CC2)nc1NC1CCOCC1
Show InChI InChI=1S/C28H42N8O2/c1-3-24-27(30-21-10-18-38-19-11-21)33-28(25(32-24)26(29)37)31-20-4-6-22(7-5-20)35-12-8-23(9-13-35)36-16-14-34(2)15-17-36/h4-7,21,23H,3,8-19H2,1-2H3,(H2,29,37)(H2,30,31,33)
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n/an/a 1.90n/an/an/an/an/an/a



Astellas Pharma Inc.; Kotobuki Pharmaceutical Co., Ltd.

US Patent


Assay Description
A partial protein of only a kinase domain of ROS protein was purchased from Carna Biosciences Inc., Japan, and tests were conducted as in Test Exampl...


US Patent US8969336 (2015)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50185140
PNG
(AP-26113 | BRIGATINIB | Brigatinib)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)N1CCC(CC1)N1CCN(C)CC1
Show InChI InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)
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n/an/a 1.90n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ROS1 using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr


J Med Chem 59: 4948-64 (2016)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50062357
PNG
(AP26113 | CHEMBL3397300)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)N1CCC(CC1)N(C)C
Show InChI InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31)
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n/an/a 1.90n/an/an/an/an/an/a



Korea University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin)


Eur J Med Chem 90: 195-208 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.023
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM144315
PNG
(US8969336, 547 | US8969336, 577)
Show SMILES CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(CC3)N3CCN(C)CC3)c(OC)c2)nc1NC1CCOCC1
Show InChI InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)
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n/an/a 1.90n/an/an/an/an/an/a



Astellas Pharma Inc.; Kotobuki Pharmaceutical Co., Ltd.

US Patent


Assay Description
A partial protein of only a kinase domain of ROS protein was purchased from Carna Biosciences Inc., Japan, and tests were conducted as in Test Exampl...


US Patent US8969336 (2015)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50242742
PNG
(5-CHLORO-N-[2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL...)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1
Show InChI InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)
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Korea University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) expressed in mouse BA/F3 cells


Eur J Med Chem 90: 195-208 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.023
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) using peptide as substrate after 60 mins by HTRF assay


Eur J Med Chem 123: 80-89 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.056
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50204639
PNG
(CHEMBL3894726)
Show SMILES COc1ccc(\C=N\Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1
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Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) using peptide as substrate after 60 mins by HTRF assay


Eur J Med Chem 123: 80-89 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.056
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM130921
PNG
(US8822500, [24A])
Show SMILES CC(Cc1c(F)c(F)cc(F)c1F)Nc1cc[nH]c(=O)c1-c1nc2c(C)c3CN(C4CCN(C)CC4)C(=O)c3cc2[nH]1
Show InChI InChI=1S/C30H30F4N6O2/c1-14(10-18-25(33)20(31)12-21(32)26(18)34)36-22-4-7-35-29(41)24(22)28-37-23-11-17-19(15(2)27(23)38-28)13-40(30(17)42)16-5-8-39(3)9-6-16/h4,7,11-12,14,16H,5-6,8-10,13H2,1-3H3,(H,37,38)(H2,35,36,41)
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n/an/a 2.37n/an/an/an/a7.5n/a



Chembridge Corporation

US Patent


Assay Description
Compounds to be tested were dissolved in 100% DMSO in a range of concentrations from 10-8 to 10-3 M including negative control (DMSO), then diluted w...


US Patent US8822500 (2014)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50204616
PNG
(CHEMBL3922762)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(N\N=C(/C)c2ccc(F)cc2)ncc1Cl
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n/an/a 2.70n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) using peptide as substrate after 60 mins by HTRF assay


Eur J Med Chem 123: 80-89 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.056
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50204619
PNG
(CHEMBL3893810)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(N\N=C\c2ccc(cc2)C(F)(F)F)ncc1Cl
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n/an/a 3.40n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) using peptide as substrate after 60 mins by HTRF assay


Eur J Med Chem 123: 80-89 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.056
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50204620
PNG
(CHEMBL3950479)
Show SMILES COc1ccc(cc1)C(\C)=N\Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
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n/an/a 4.70n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) using peptide as substrate after 60 mins by HTRF assay


Eur J Med Chem 123: 80-89 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.056
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50204618
PNG
(CHEMBL3934594)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(N\N=C\c2cccc(c2)C(F)(F)F)ncc1Cl
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n/an/a 5n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) using peptide as substrate after 60 mins by HTRF assay


Eur J Med Chem 123: 80-89 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.056
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM158154
PNG
(US10081622, Compound 11 | US9029356, 11 | US925508...)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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n/an/a 5n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human TEL (336 residues) fused-ROS1 (1891 to 2347 residues) (unknown origin) expressed in mouse BAF3 cells assessed as cell growth inhi...


J Med Chem 59: 3392-408 (2016)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50204614
PNG
(CHEMBL3913728)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(N\N=C\c2ccc(OC(F)(F)F)cc2)ncc1Cl
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n/an/a 5.5n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) using peptide as substrate after 60 mins by HTRF assay


Eur J Med Chem 123: 80-89 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.056
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50204617
PNG
(CHEMBL3905284)
Show SMILES COc1cccc(\C=N\Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c1
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n/an/a 5.80n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) using peptide as substrate after 60 mins by HTRF assay


Eur J Med Chem 123: 80-89 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.056
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50306682
PNG
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
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n/an/a 6.5n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) using peptide as substrate after 60 mins by HTRF assay


Eur J Med Chem 123: 80-89 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.056
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM158154
PNG
(US10081622, Compound 11 | US9029356, 11 | US925508...)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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n/an/a 7n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) in presence of gamma33-ATP


J Med Chem 59: 3392-408 (2016)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50399540
PNG
(FORETINIB)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)
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n/an/a 10n/an/an/an/an/an/a



Korea University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) expressed in mouse BA/F3 cells


Eur J Med Chem 90: 195-208 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.023
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50048844
PNG
(CHEMBL3310332)
Show SMILES Cc1cc(O)cc(c1)-c1nn(C)cc1-c1cc(nc(n1)-c1cccnc1)N1CCOCC1
Show InChI InChI=1S/C24H24N6O2/c1-16-10-18(12-19(31)11-16)23-20(15-29(2)28-23)21-13-22(30-6-8-32-9-7-30)27-24(26-21)17-4-3-5-25-14-17/h3-5,10-15,31H,6-9H2,1-2H3
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n/an/a 14n/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) assessed as remaining activity


Bioorg Med Chem 22: 3871-8 (2014)


Article DOI: 10.1016/j.bmc.2014.06.020
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50062373
PNG
(CHEMBL3397291)
Show SMILES Cc1cc(O)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCCCO)nc(n1)-c1cccnc1
Show InChI InChI=1S/C25H25N7O2/c1-17-11-19(13-20(34)12-17)24-21(16-32(31-24)9-6-26)22-14-23(28-8-2-3-10-33)30-25(29-22)18-5-4-7-27-15-18/h4-5,7,11-16,33-34H,2-3,8-10H2,1H3,(H,28,29,30)
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n/an/a 24n/an/an/an/an/an/a



Korea University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay


Eur J Med Chem 90: 195-208 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.023
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50048850
PNG
(CHEMBL3310338)
Show SMILES Cc1cc(O)cc(c1)-c1c(cnn1C)-c1cc(NCCCCO)nc(n1)-c1cccnc1
Show InChI InChI=1S/C24H26N6O2/c1-16-10-18(12-19(32)11-16)23-20(15-27-30(23)2)21-13-22(26-8-3-4-9-31)29-24(28-21)17-6-5-7-25-14-17/h5-7,10-15,31-32H,3-4,8-9H2,1-2H3,(H,26,28,29)
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n/an/a 25n/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) assessed as remaining activity


Bioorg Med Chem 22: 3871-8 (2014)


Article DOI: 10.1016/j.bmc.2014.06.020
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50075730
PNG
(CHEMBL3415599)
Show SMILES COc1cc(C)nc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)c1 |r|
Show InChI InChI=1/C18H24N6O4S/c1-10-5-12(28-2)7-16(22-10)24-14-6-11(8-21-17(14)18(20)25)23-15-9-29(26,27)4-3-13(15)19/h5-8,13,15,23H,3-4,9,19H2,1-2H3,(H2,20,25)(H,22,24)/t13-,15+/s2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 43n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROS (unknown origin)


J Med Chem 58: 1929-39 (2015)


Article DOI: 10.1021/jm5018169
More data for this
Ligand-Target Pair
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