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Compile Data Set for Download or QSAR

Found 225 hits for UniProtKB: P08922   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50018830
PNG
(CHEMBL3286830 | US10543199, Compound PF-06463922 |...)
Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nn(C)c2C#N
Show InChI InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1
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<0.0200n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) by off-chip mobility shift assay


J Med Chem 57: 4720-44 (2014)


Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50448785
PNG
(CHEMBL3128069)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1sc(nc1C)[C@](C)(O)CO)c1cc(F)ccc1-n1nccn1
Show InChI InChI=1S/C22H23FN6O3S/c1-12-19(33-21(28-12)22(3,31)11-30)14-8-18(20(24)25-10-14)32-13(2)16-9-15(23)4-5-17(16)29-26-6-7-27-29/h4-10,13,30-31H,11H2,1-3H3,(H2,24,25)/t13-,22-/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) by Pfizer mobility shift assay


J Med Chem 57: 1170-87 (2014)


Article DOI: 10.1021/jm401805h
BindingDB Entry DOI: 10.7270/Q29C6ZX5
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50018830
PNG
(CHEMBL3286830 | US10543199, Compound PF-06463922 |...)
Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nn(C)c2C#N
Show InChI InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1
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<0.0250n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin)


ACS Med Chem Lett 9: 878-883 (2018)

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


(Homo sapiens (Human))
BDBM50018830
PNG
(CHEMBL3286830 | US10543199, Compound PF-06463922 |...)
Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nn(C)c2C#N
Show InChI InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1
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<0.0250n/an/an/an/an/an/an/an/a



Taibah University

Curated by ChEMBL


Assay Description
Inhibition of wild type ROS1 (unknown origin)


Eur J Med Chem 134: 348-356 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.032
BindingDB Entry DOI: 10.7270/Q2154KR2
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50519598
PNG
(CHEMBL4436406)
Show SMILES C[C@H]1Oc2cc(Cc3c(CN(C)C(=O)c4ccc(F)cc14)nn(C)c3C#N)cnc2N
Show InChI InChI=1S/C22H21FN6O2/c1-12-16-8-14(23)4-5-15(16)22(30)28(2)11-18-17(19(9-24)29(3)27-18)6-13-7-20(31-12)21(25)26-10-13/h4-5,7-8,10,12H,6,11H2,1-3H3,(H2,25,26)/t12-/m1/s1
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<0.0700n/an/an/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin)


J Med Chem 62: 10927-10954 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00446
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50018830
PNG
(CHEMBL3286830 | US10543199, Compound PF-06463922 |...)
Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nn(C)c2C#N
Show InChI InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Taibah University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 L2026M mutant (unknown origin)


Eur J Med Chem 134: 348-356 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.032
BindingDB Entry DOI: 10.7270/Q2154KR2
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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0.400n/an/an/an/an/an/an/an/a



Taibah University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 L2026M mutant (unknown origin)


Eur J Med Chem 134: 348-356 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.032
BindingDB Entry DOI: 10.7270/Q2154KR2
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
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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0.600n/an/an/an/an/an/an/an/a



Taibah University

Curated by ChEMBL


Assay Description
Inhibition of wild type ROS1 (unknown origin)


Eur J Med Chem 134: 348-356 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.032
BindingDB Entry DOI: 10.7270/Q2154KR2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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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0.600n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin)


ACS Med Chem Lett 9: 878-883 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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0.700n/an/an/an/an/an/an/an/a



Taibah University

Curated by ChEMBL


Assay Description
Inhibition of wild type ROS1 (unknown origin)


Eur J Med Chem 134: 348-356 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.032
BindingDB Entry DOI: 10.7270/Q2154KR2
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
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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5.80n/an/an/an/an/an/an/an/a



Taibah University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 L2026M mutant (unknown origin)


Eur J Med Chem 134: 348-356 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.032
BindingDB Entry DOI: 10.7270/Q2154KR2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50399540
PNG
(FORETINIB | US10464902, Foretinib | US10882853, Co...)
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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8.20n/an/an/an/an/an/an/an/a



Taibah University

Curated by ChEMBL


Assay Description
Inhibition of wild type ROS1 (unknown origin)


Eur J Med Chem 134: 348-356 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.032
BindingDB Entry DOI: 10.7270/Q2154KR2
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50018830
PNG
(CHEMBL3286830 | US10543199, Compound PF-06463922 |...)
Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nn(C)c2C#N
Show InChI InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1
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12n/an/an/an/an/an/an/an/a



Taibah University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 G2032R mutant (unknown origin)


Eur J Med Chem 134: 348-356 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.032
BindingDB Entry DOI: 10.7270/Q2154KR2
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50399540
PNG
(FORETINIB | US10464902, Foretinib | US10882853, Co...)
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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16n/an/an/an/an/an/an/an/a



Taibah University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 L2026M mutant (unknown origin)


Eur J Med Chem 134: 348-356 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.032
BindingDB Entry DOI: 10.7270/Q2154KR2
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50399540
PNG
(FORETINIB | US10464902, Foretinib | US10882853, Co...)
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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20n/an/an/an/an/an/an/an/a



Taibah University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 G2032R mutant (unknown origin)


Eur J Med Chem 134: 348-356 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.032
BindingDB Entry DOI: 10.7270/Q2154KR2
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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230n/an/an/an/an/an/an/an/a



Taibah University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 G2032R mutant (unknown origin)


Eur J Med Chem 134: 348-356 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.032
BindingDB Entry DOI: 10.7270/Q2154KR2
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
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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330n/an/an/an/an/an/an/an/a



Taibah University

Curated by ChEMBL


Assay Description
Inhibition of ROS1 G2032R mutant (unknown origin)


Eur J Med Chem 134: 348-356 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.032
BindingDB Entry DOI: 10.7270/Q2154KR2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50341519
PNG
((S)-3-(4-(2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl...)
Show SMILES CNc1cncc(n1)-c1c[nH]c(=O)c(NC(=O)c2ccc(cc2)N2CCC[C@H]2CN2CCCC2)c1
Show InChI InChI=1S/C26H31N7O2/c1-27-24-16-28-15-23(30-24)19-13-22(26(35)29-14-19)31-25(34)18-6-8-20(9-7-18)33-12-4-5-21(33)17-32-10-2-3-11-32/h6-9,13-16,21H,2-5,10-12,17H2,1H3,(H,27,30)(H,29,35)(H,31,34)/t21-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of ROS


J Med Chem 54: 2341-50 (2011)


Article DOI: 10.1021/jm101499u
BindingDB Entry DOI: 10.7270/Q2KH0NPW
More data for this
Ligand-Target Pair
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
BindingDB Entry DOI: 10.7270/Q2Z89CG9
More data for this
Ligand-Target Pair
SLC34A2-ROS1


(Homo sapiens (Human))
BDBM50018830
PNG
(CHEMBL3286830 | US10543199, Compound PF-06463922 |...)
Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nn(C)c2C#N
Show InChI InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1
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n/an/a 0.190n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of SLC34A2-ROS1 (unknown origin) expressed in human HCC78 cells assessed as reduction in cell viability


ACS Med Chem Lett 9: 878-883 (2018)

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
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)


Article DOI: 10.1016/j.bmc.2016.05.057
BindingDB Entry DOI: 10.7270/Q29G5PQT
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
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)


BindingDB Entry DOI: 10.7270/Q2319TKV
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
Show InChI InChI=1S/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

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)


BindingDB Entry DOI: 10.7270/Q2NV9GZW
More data for this
Ligand-Target Pair
CD74-ROS1


(Homo sapiens (Human))
BDBM50018830
PNG
(CHEMBL3286830 | US10543199, Compound PF-06463922 |...)
Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nn(C)c2C#N
Show InChI InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1
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n/an/a 0.230n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CD74-ROS1 (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell viability


ACS Med Chem Lett 9: 878-883 (2018)

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


(Homo sapiens (Human))
BDBM130909
PNG
(US10683289, Example Staurosporine | US10927120, Co...)
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)


BindingDB Entry DOI: 10.7270/Q2319TKV
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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n/an/a 0.290n/an/an/an/an/an/a



Astellas Pharma Inc

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)


BindingDB Entry DOI: 10.7270/Q2NV9GZW
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
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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n/an/a 0.300n/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)


BindingDB Entry DOI: 10.7270/Q2319TKV
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
Show InChI InChI=1S/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

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)


BindingDB Entry DOI: 10.7270/Q2NV9GZW
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
Show InChI InChI=1S/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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n/an/a 0.400n/an/an/an/an/an/a



Astellas Pharma Inc

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)


BindingDB Entry DOI: 10.7270/Q2NV9GZW
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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n/an/a 0.410n/an/an/an/an/an/a



Astellas Pharma Inc

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)


BindingDB Entry DOI: 10.7270/Q2NV9GZW
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50512149
PNG
(CHEMBL4470529)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCN(CCN(C)C)C1=O
Show InChI InChI=1S/C27H34ClN7O4S/c1-18(2)40(37,38)24-9-7-6-8-22(24)30-25-20(28)17-29-26(32-25)31-21-11-10-19(16-23(21)39-5)35-15-14-34(27(35)36)13-12-33(3)4/h6-11,16-18H,12-15H2,1-5H3,(H2,29,30,31,32)
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n/an/a 0.430n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human ROS1 cytoplasmic domain (1883 to 2347 residues) expressed in Baculovirus expression system using IRS1 as su...


Eur J Med Chem 171: 297-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.038
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
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)


BindingDB Entry DOI: 10.7270/Q2319TKV
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
Show InChI InChI=1S/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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n/an/a 0.510n/an/an/an/an/an/a



Astellas Pharma Inc

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)


BindingDB Entry DOI: 10.7270/Q2NV9GZW
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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n/an/a 0.510n/an/an/an/an/an/a



Astellas Pharma Inc

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)


BindingDB Entry DOI: 10.7270/Q2NV9GZW
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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n/an/a 0.580n/an/an/an/an/an/a



Astellas Pharma Inc

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)


BindingDB Entry DOI: 10.7270/Q2NV9GZW
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
Show InChI InChI=1S/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

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)


BindingDB Entry DOI: 10.7270/Q2NV9GZW
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)


BindingDB Entry DOI: 10.7270/Q2319TKV
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
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
BindingDB Entry DOI: 10.7270/Q2M61MX6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM267453
PNG
(US10688100, Compound 36 | US10966985, Compound 36 ...)
Show SMILES CC1(C)CNC(=O)c2cnn3ccc(nc23)N2CCC[C@@H]2c2cc(F)cnc2OC1
Show InChI InChI=1S/C21H23FN6O2/c1-21(2)11-24-19(29)15-10-25-28-7-5-17(26-18(15)28)27-6-3-4-16(27)14-8-13(22)9-23-20(14)30-12-21/h5,7-10,16H,3-4,6,11-12H2,1-2H3,(H,24,29)/t16-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Array BioPharma Inc.

US Patent


Assay Description
The potency of a compound inhibiting wild type and exemplary mutant ROS1 kinases was determined using CisBio's HTRF Kinease-TK assay technology. ...


US Patent US10688100 (2020)

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


(Homo sapiens (Human))
BDBM267453
PNG
(US10688100, Compound 36 | US10966985, Compound 36 ...)
Show SMILES CC1(C)CNC(=O)c2cnn3ccc(nc23)N2CCC[C@@H]2c2cc(F)cnc2OC1
Show InChI InChI=1S/C21H23FN6O2/c1-21(2)11-24-19(29)15-10-25-28-7-5-17(26-18(15)28)27-6-3-4-16(27)14-8-13(22)9-23-20(14)30-12-21/h5,7-10,16H,3-4,6,11-12H2,1-2H3,(H,24,29)/t16-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Array BioPharma Inc.

US Patent


Assay Description
The potency of a compound inhibiting wild type and exemplary mutant ROS1 kinases was determined using CisBio's HTRF Kinease-TK assay technology. ...


US Patent US10966985 (2021)

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


(Homo sapiens (Human))
BDBM50525830
PNG
(CHEMBL4562805)
Show SMILES COc1cc(NC(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
Show InChI InChI=1S/C24H26ClN7O4/c1-15(33)27-18-5-3-4-6-19(18)29-22-17(25)14-26-23(31-22)30-20-8-7-16(13-21(20)35-2)28-24(34)32-9-11-36-12-10-32/h3-8,13-14H,9-12H2,1-2H3,(H,27,33)(H,28,34)(H2,26,29,30,31)
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n/an/a 0.730n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ROS (1883 to 2347 residues) cytoplasmic domain expressed in baculovirus expression system using...


Bioorg Med Chem 27: (2019)


Article DOI: 10.1016/j.bmc.2019.115051
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50512152
PNG
(CHEMBL4573193)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCN(CC(N)=O)C1=O
Show InChI InChI=1S/C25H28ClN7O5S/c1-15(2)39(36,37)21-7-5-4-6-19(21)29-23-17(26)13-28-24(31-23)30-18-9-8-16(12-20(18)38-3)33-11-10-32(25(33)35)14-22(27)34/h4-9,12-13,15H,10-11,14H2,1-3H3,(H2,27,34)(H2,28,29,30,31)
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n/an/a 0.760n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human ROS1 cytoplasmic domain (1883 to 2347 residues) expressed in Baculovirus expression system using IRS1 as su...


Eur J Med Chem 171: 297-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.038
More data for this
Ligand-Target Pair
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
Show InChI InChI=1S/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

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)


BindingDB Entry DOI: 10.7270/Q2NV9GZW
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50512153
PNG
(CHEMBL4447747)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCN(CC(=O)N2CCN(C)CC2)C1=O
Show InChI InChI=1S/C30H37ClN8O5S/c1-20(2)45(42,43)26-8-6-5-7-24(26)33-28-22(31)18-32-29(35-28)34-23-10-9-21(17-25(23)44-4)39-16-15-38(30(39)41)19-27(40)37-13-11-36(3)12-14-37/h5-10,17-18,20H,11-16,19H2,1-4H3,(H2,32,33,34,35)
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n/an/a 0.810n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human ROS1 cytoplasmic domain (1883 to 2347 residues) expressed in Baculovirus expression system using IRS1 as su...


Eur J Med Chem 171: 297-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.038
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
Show InChI InChI=1S/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

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)


BindingDB Entry DOI: 10.7270/Q2NV9GZW
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
Show InChI InChI=1S/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

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)


BindingDB Entry DOI: 10.7270/Q2NV9GZW
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50512151
PNG
(CHEMBL4519408)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCN(CC(=O)N(C)C)C1=O
Show InChI InChI=1S/C27H32ClN7O5S/c1-17(2)41(38,39)23-9-7-6-8-21(23)30-25-19(28)15-29-26(32-25)31-20-11-10-18(14-22(20)40-5)35-13-12-34(27(35)37)16-24(36)33(3)4/h6-11,14-15,17H,12-13,16H2,1-5H3,(H2,29,30,31,32)
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n/an/a 0.970n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human ROS1 cytoplasmic domain (1883 to 2347 residues) expressed in Baculovirus expression system using IRS1 as su...


Eur J Med Chem 171: 297-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.038
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50525834
PNG
(CHEMBL4448400)
Show SMILES COc1cc(NC(=O)N2CCCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
Show InChI InChI=1S/C24H26ClN7O3/c1-15(33)27-18-7-3-4-8-19(18)29-22-17(25)14-26-23(31-22)30-20-10-9-16(13-21(20)35-2)28-24(34)32-11-5-6-12-32/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H,27,33)(H,28,34)(H2,26,29,30,31)
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n/an/a 0.970n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ROS (1883 to 2347 residues) cytoplasmic domain expressed in baculovirus expression system using...


Bioorg Med Chem 27: (2019)


Article DOI: 10.1016/j.bmc.2019.115051
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
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
BindingDB Entry DOI: 10.7270/Q2G44QPH
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
Show InChI InChI=1S/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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n/an/a 1n/an/an/an/an/an/a



Astellas Pharma Inc

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)


BindingDB Entry DOI: 10.7270/Q2NV9GZW
More data for this
Ligand-Target Pair
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