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PubMed code 24997577

Compile data set for download or QSAR
Found 17 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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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PubMed
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
BindingDB Entry DOI: 10.7270/Q2765H0Z
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
BindingDB Entry DOI: 10.7270/Q2765H0Z
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50048849
PNG
(CHEMBL3310337)
Show SMILES Cc1cc(O)cc(c1)-c1c(cnn1C)-c1cc(nc(n1)-c1cccnc1)N1CC(O)C1
Show InChI InChI=1S/C23H22N6O2/c1-14-6-16(8-17(30)7-14)22-19(11-25-28(22)2)20-9-21(29-12-18(31)13-29)27-23(26-20)15-4-3-5-24-10-15/h3-11,18,30-31H,12-13H2,1-2H3
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n/an/a 57n/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
BindingDB Entry DOI: 10.7270/Q2765H0Z
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50048857
PNG
(CHEMBL3310324)
Show SMILES COc1cc(C)cc(c1)-c1nn(C)cc1-c1cc(nc(n1)-c1cccnc1)N1CCOCC1
Show InChI InChI=1S/C25H26N6O2/c1-17-11-19(13-20(12-17)32-3)24-21(16-30(2)29-24)22-14-23(31-7-9-33-10-8-31)28-25(27-22)18-5-4-6-26-15-18/h4-6,11-16H,7-10H2,1-3H3
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n/an/a 59n/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
BindingDB Entry DOI: 10.7270/Q2765H0Z
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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PubMed
n/an/a 60n/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
BindingDB Entry DOI: 10.7270/Q2765H0Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50048854
PNG
(CHEMBL3310326)
Show SMILES COc1cc(C)cc(c1)-c1nn(C)cc1-c1cc(NCCCCO)nc(n1)-c1cccnc1
Show InChI InChI=1S/C25H28N6O2/c1-17-11-19(13-20(12-17)33-3)24-21(16-31(2)30-24)22-14-23(27-9-4-5-10-32)29-25(28-22)18-7-6-8-26-15-18/h6-8,11-16,32H,4-5,9-10H2,1-3H3,(H,27,28,29)
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n/an/a 64n/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
BindingDB Entry DOI: 10.7270/Q2765H0Z
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50048841
PNG
(CHEMBL3310329)
Show SMILES COc1cc(C)cc(c1)-c1c(cnn1C)-c1cc(nc(n1)-c1cccnc1)N1CC(O)C1
Show InChI InChI=1S/C24H24N6O2/c1-15-7-17(9-19(8-15)32-3)23-20(12-26-29(23)2)21-10-22(30-13-18(31)14-30)28-24(27-21)16-5-4-6-25-11-16/h4-12,18,31H,13-14H2,1-3H3
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n/an/a 74n/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
BindingDB Entry DOI: 10.7270/Q2765H0Z
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50048845
PNG
(CHEMBL3310333)
Show SMILES Cc1cc(O)cc(c1)-c1nn(C)cc1-c1cc(nc(n1)-c1cccnc1)N1CC(O)C1
Show InChI InChI=1S/C23H22N6O2/c1-14-6-16(8-17(30)7-14)22-19(13-28(2)27-22)20-9-21(29-11-18(31)12-29)26-23(25-20)15-4-3-5-24-10-15/h3-10,13,18,30-31H,11-12H2,1-2H3
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n/an/a 87n/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
BindingDB Entry DOI: 10.7270/Q2765H0Z
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50048848
PNG
(CHEMBL3310336)
Show SMILES Cc1cc(O)cc(c1)-c1c(cnn1C)-c1cc(nc(n1)-c1cccnc1)N1CCOCC1
Show InChI InChI=1S/C24H24N6O2/c1-16-10-18(12-19(31)11-16)23-20(15-26-29(23)2)21-13-22(30-6-8-32-9-7-30)28-24(27-21)17-4-3-5-25-14-17/h3-5,10-15,31H,6-9H2,1-2H3
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n/an/a 92n/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
BindingDB Entry DOI: 10.7270/Q2765H0Z
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50048852
PNG
(CHEMBL3310328)
Show SMILES COc1cc(C)cc(c1)-c1c(cnn1C)-c1cc(nc(n1)-c1cccnc1)N1CCOCC1
Show InChI InChI=1S/C25H26N6O2/c1-17-11-19(13-20(12-17)32-3)24-21(16-27-30(24)2)22-14-23(31-7-9-33-10-8-31)29-25(28-22)18-5-4-6-26-15-18/h4-6,11-16H,7-10H2,1-3H3
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n/an/a 104n/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
BindingDB Entry DOI: 10.7270/Q2765H0Z
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50048847
PNG
(CHEMBL3310335)
Show SMILES C[C@H](O)CNc1cc(nc(n1)-c1cccnc1)-c1cn(C)nc1-c1cc(C)cc(O)c1
Show InChI InChI=1S/C23H24N6O2/c1-14-7-17(9-18(31)8-14)22-19(13-29(3)28-22)20-10-21(25-11-15(2)30)27-23(26-20)16-5-4-6-24-12-16/h4-10,12-13,15,30-31H,11H2,1-3H3,(H,25,26,27)/t15-/m0/s1
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n/an/a 105n/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
BindingDB Entry DOI: 10.7270/Q2765H0Z
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50048856
PNG
(CHEMBL3310325)
Show SMILES COc1cc(C)cc(c1)-c1nn(C)cc1-c1cc(nc(n1)-c1cccnc1)N1CC(O)C1
Show InChI InChI=1S/C24H24N6O2/c1-15-7-17(9-19(8-15)32-3)23-20(14-29(2)28-23)21-10-22(30-12-18(31)13-30)27-24(26-21)16-5-4-6-25-11-16/h4-11,14,18,31H,12-13H2,1-3H3
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n/an/a 108n/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
BindingDB Entry DOI: 10.7270/Q2765H0Z
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50048846
PNG
(CHEMBL3310334)
Show SMILES Cc1cc(O)cc(c1)-c1nn(C)cc1-c1cc(NCCCCO)nc(n1)-c1cccnc1
Show InChI InChI=1S/C24H26N6O2/c1-16-10-18(12-19(32)11-16)23-20(15-30(2)29-23)21-13-22(26-8-3-4-9-31)28-24(27-21)17-6-5-7-25-14-17/h5-7,10-15,31-32H,3-4,8-9H2,1-2H3,(H,26,27,28)
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n/an/a 133n/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
BindingDB Entry DOI: 10.7270/Q2765H0Z
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50048842
PNG
(CHEMBL3310330)
Show SMILES COc1cc(C)cc(c1)-c1c(cnn1C)-c1cc(NCCCCO)nc(n1)-c1cccnc1
Show InChI InChI=1S/C25H28N6O2/c1-17-11-19(13-20(12-17)33-3)24-21(16-28-31(24)2)22-14-23(27-9-4-5-10-32)30-25(29-22)18-7-6-8-26-15-18/h6-8,11-16,32H,4-5,9-10H2,1-3H3,(H,27,29,30)
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n/an/a 138n/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
BindingDB Entry DOI: 10.7270/Q2765H0Z
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50048851
PNG
(CHEMBL3310504)
Show SMILES C[C@H](O)CNc1cc(nc(n1)-c1cccnc1)-c1cnn(C)c1-c1cc(C)cc(O)c1
Show InChI InChI=1S/C23H24N6O2/c1-14-7-17(9-18(31)8-14)22-19(13-26-29(22)3)20-10-21(25-11-15(2)30)28-23(27-20)16-5-4-6-24-12-16/h4-10,12-13,15,30-31H,11H2,1-3H3,(H,25,27,28)/t15-/m0/s1
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n/an/a 139n/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
BindingDB Entry DOI: 10.7270/Q2765H0Z
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50048853
PNG
(CHEMBL3310327)
Show SMILES COc1cc(C)cc(c1)-c1nn(C)cc1-c1cc(NC[C@H](C)O)nc(n1)-c1cccnc1
Show InChI InChI=1S/C24H26N6O2/c1-15-8-18(10-19(9-15)32-4)23-20(14-30(3)29-23)21-11-22(26-12-16(2)31)28-24(27-21)17-6-5-7-25-13-17/h5-11,13-14,16,31H,12H2,1-4H3,(H,26,27,28)/t16-/m0/s1
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n/an/a 241n/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
BindingDB Entry DOI: 10.7270/Q2765H0Z
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50048843
PNG
(CHEMBL3310331)
Show SMILES COc1cc(C)cc(c1)-c1c(cnn1C)-c1cc(NC[C@H](C)O)nc(n1)-c1cccnc1
Show InChI InChI=1S/C24H26N6O2/c1-15-8-18(10-19(9-15)32-4)23-20(14-27-30(23)3)21-11-22(26-12-16(2)31)29-24(28-21)17-6-5-7-25-13-17/h5-11,13-14,16,31H,12H2,1-4H3,(H,26,28,29)/t16-/m0/s1
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n/an/a 283n/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
BindingDB Entry DOI: 10.7270/Q2765H0Z
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%