Found 46 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Hepatocyte growth factor receptor
(Homo sapiens (Human)) | BDBM50399540
(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) | PDB
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| PDB
Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of c-Met kinase (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 Structure (crystal) |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50296896
((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 | PDB
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| Article
PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of ALK (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
BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50062357
(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) | PDB
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| n/a | n/a | 0.620 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of ALK (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 | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50306682
((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 | PDB
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| PDB
Article
PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50296896
((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 | PDB
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| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50062357
(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) | PDB
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| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM482158
(BDBM50242742 | TAE684)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) | PDB
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| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM482158
(BDBM50242742 | TAE684)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) | PDB
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| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of ALK (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 | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50399540
(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) | PDB
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this
Ligand-Target Pair | |
Hepatocyte growth factor receptor
(Homo sapiens (Human)) | BDBM50296896
((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 | PDB
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| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of c-Met (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
BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this
Ligand-Target Pair | |
Hepatocyte growth factor receptor
(Homo sapiens (Human)) | BDBM50306682
((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 | PDB
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Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of c-Met kinase (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 Structure (crystal) |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50062373
(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) | PDB
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| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50306682
((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 | PDB
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Article
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| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of ALK (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 Structure (crystal) |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50062380
(CHEMBL3397286)Show SMILES COc1cc(C)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCCCO)nc(n1)-c1cccnc1 Show InChI InChI=1S/C26H27N7O2/c1-18-12-20(14-21(13-18)35-2)25-22(17-33(32-25)10-7-27)23-15-24(29-9-3-4-11-34)31-26(30-23)19-6-5-8-28-16-19/h5-6,8,12-17,34H,3-4,9-11H2,1-2H3,(H,29,30,31) | PDB
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| n/a | n/a | 56 | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50062367
(CHEMBL3397288)Show SMILES COc1cc(C)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCCN2CCOCC2)nc(n1)-c1cccnc1 Show InChI InChI=1S/C29H32N8O2/c1-21-15-23(17-24(16-21)38-2)28-25(20-37(35-28)10-6-30)26-18-27(32-8-4-9-36-11-13-39-14-12-36)34-29(33-26)22-5-3-7-31-19-22/h3,5,7,15-20H,4,8-14H2,1-2H3,(H,32,33,34) | PDB
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| n/a | n/a | 88 | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50062365
(CHEMBL3397290)Show SMILES Cc1cc(O)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCCO)nc(n1)-c1cccnc1 Show InChI InChI=1S/C24H23N7O2/c1-16-10-18(12-19(33)11-16)23-20(15-31(30-23)8-5-25)21-13-22(27-7-3-9-32)29-24(28-21)17-4-2-6-26-14-17/h2,4,6,10-15,32-33H,3,7-9H2,1H3,(H,27,28,29) | PDB
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PubMed
| n/a | n/a | 108 | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50062382
(CHEMBL3397285)Show SMILES COc1cc(C)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCCO)nc(n1)-c1cccnc1 Show InChI InChI=1S/C25H25N7O2/c1-17-11-19(13-20(12-17)34-2)24-21(16-32(31-24)9-6-26)22-14-23(28-8-4-10-33)30-25(29-22)18-5-3-7-27-15-18/h3,5,7,11-16,33H,4,8-10H2,1-2H3,(H,28,29,30) | PDB
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PubMed
| n/a | n/a | 119 | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50062369
(CHEMBL3397287)Show SMILES COc1cc(C)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCN2CCOCC2)nc(n1)-c1cccnc1 Show InChI InChI=1S/C28H30N8O2/c1-20-14-22(16-23(15-20)37-2)27-24(19-36(34-27)8-5-29)25-17-26(31-7-9-35-10-12-38-13-11-35)33-28(32-25)21-4-3-6-30-18-21/h3-4,6,14-19H,7-13H2,1-2H3,(H,31,32,33) | PDB
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| n/a | n/a | 148 | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50062370
(CHEMBL3397293)Show SMILES Cc1cc(O)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCCN2CCOCC2)nc(n1)-c1cccnc1 Show InChI InChI=1S/C28H30N8O2/c1-20-14-22(16-23(37)15-20)27-24(19-36(34-27)9-5-29)25-17-26(31-7-3-8-35-10-12-38-13-11-35)33-28(32-25)21-4-2-6-30-18-21/h2,4,6,14-19,37H,3,7-13H2,1H3,(H,31,32,33) | PDB
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| n/a | n/a | 183 | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50306682
((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 | PDB
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Article
PubMed
| n/a | n/a | 199 | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50062361
(CHEMBL3397299)Show SMILES Cc1ncc(-c2ccnc(c2)-c2cccnc2)c(n1)-c1ccc(Cl)cc1Cl Show InChI InChI=1S/C21H14Cl2N4/c1-13-26-12-18(21(27-13)17-5-4-16(22)10-19(17)23)14-6-8-25-20(9-14)15-3-2-7-24-11-15/h2-12H,1H3 | PDB
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| n/a | n/a | 330 | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50062359
(CHEMBL3397295)Show SMILES COCCCNc1cc(nc(n1)-c1cccnc1)-c1cnc(C)nc1-c1ccc(Cl)cc1Cl Show InChI InChI=1S/C24H22Cl2N6O/c1-15-29-14-19(23(30-15)18-7-6-17(25)11-20(18)26)21-12-22(28-9-4-10-33-2)32-24(31-21)16-5-3-8-27-13-16/h3,5-8,11-14H,4,9-10H2,1-2H3,(H,28,31,32) | PDB
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PubMed
| n/a | n/a | 357 | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50062371
(CHEMBL3397292)Show SMILES Cc1cc(O)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCN2CCOCC2)nc(n1)-c1cccnc1 Show InChI InChI=1S/C27H28N8O2/c1-19-13-21(15-22(36)14-19)26-23(18-35(33-26)7-4-28)24-16-25(30-6-8-34-9-11-37-12-10-34)32-27(31-24)20-3-2-5-29-17-20/h2-3,5,13-18,36H,6-12H2,1H3,(H,30,31,32) | PDB
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PubMed
| n/a | n/a | 478 | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50062360
(CHEMBL3397298)Show SMILES Cc1ncc(-c2ccnc(c2)-c2cccnc2)c(n1)-c1ccc(F)cc1Cl Show InChI InChI=1S/C21H14ClFN4/c1-13-26-12-18(21(27-13)17-5-4-16(23)10-19(17)22)14-6-8-25-20(9-14)15-3-2-7-24-11-15/h2-12H,1H3 | PDB
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| n/a | n/a | 570 | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50296896
((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 | PDB
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| n/a | n/a | 775 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of ROS1 in human HCC78 cells after 48 hrs by CellTitre-Glo assay |
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 | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50062366
(CHEMBL3397289)Show SMILES CC(C)CNc1cc(nc(n1)-c1cccnc1)-c1cn(CC#N)nc1-c1cc(C)cc(O)c1 Show InChI InChI=1S/C25H25N7O/c1-16(2)13-28-23-12-22(29-25(30-23)18-5-4-7-27-14-18)21-15-32(8-6-26)31-24(21)19-9-17(3)10-20(33)11-19/h4-5,7,9-12,14-16,33H,8,13H2,1-3H3,(H,28,29,30) | PDB
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PubMed
| n/a | n/a | 780 | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50062384
(CHEMBL3397284)Show SMILES COc1cc(C)cc(c1)-c1nn(CC#N)cc1-c1cc(NCC(C)C)nc(n1)-c1cccnc1 Show InChI InChI=1S/C26H27N7O/c1-17(2)14-29-24-13-23(30-26(31-24)19-6-5-8-28-15-19)22-16-33(9-7-27)32-25(22)20-10-18(3)11-21(12-20)34-4/h5-6,8,10-13,15-17H,9,14H2,1-4H3,(H,29,30,31) | PDB
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PubMed
| n/a | n/a | 920 | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50062378
(CHEMBL3397301)Show SMILES COc1ccc(cc1)-c1cc(ccn1)-c1c[nH]nc1-c1cc(C)cc(OC)c1 Show InChI InChI=1S/C23H21N3O2/c1-15-10-18(12-20(11-15)28-3)23-21(14-25-26-23)17-8-9-24-22(13-17)16-4-6-19(27-2)7-5-16/h4-14H,1-3H3,(H,25,26) | PDB
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UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.25E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of ROS1 (unknown origin) by HotSpot assay |
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 | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50062358
(CHEMBL3397294)Show SMILES COCCCNc1cc(nc(n1)-c1cccnc1)-c1cnc(C)nc1-c1ccc(F)cc1Cl Show InChI InChI=1S/C24H22ClFN6O/c1-15-29-14-19(23(30-15)18-7-6-17(26)11-20(18)25)21-12-22(28-9-4-10-33-2)32-24(31-21)16-5-3-8-27-13-16/h3,5-8,11-14H,4,9-10H2,1-2H3,(H,28,31,32) | PDB
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UniChem
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| Article
PubMed
| n/a | n/a | 1.33E+3 | n/a | n/a | n/a | n/a | n/a | n/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
BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50062380
(CHEMBL3397286)Show SMILES COc1cc(C)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCCCO)nc(n1)-c1cccnc1 Show InChI InChI=1S/C26H27N7O2/c1-18-12-20(14-21(13-18)35-2)25-22(17-33(32-25)10-7-27)23-15-24(29-9-3-4-11-34)31-26(30-23)19-6-5-8-28-16-19/h5-6,8,12-17,34H,3-4,9-11H2,1-2H3,(H,29,30,31) | PDB
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| Article
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| n/a | n/a | 1.92E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of ALK (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
BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50062373
(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) | PDB
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UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.15E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of ALK (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
BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50062382
(CHEMBL3397285)Show SMILES COc1cc(C)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCCO)nc(n1)-c1cccnc1 Show InChI InChI=1S/C25H25N7O2/c1-17-11-19(13-20(12-17)34-2)24-21(16-32(31-24)9-6-26)22-14-23(28-8-4-10-33)30-25(29-22)18-5-3-7-27-15-18/h3,5,7,11-16,33H,4,8-10H2,1-2H3,(H,28,29,30) | PDB
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| Article
PubMed
| n/a | n/a | 4.32E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of ALK (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
BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50062367
(CHEMBL3397288)Show SMILES COc1cc(C)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCCN2CCOCC2)nc(n1)-c1cccnc1 Show InChI InChI=1S/C29H32N8O2/c1-21-15-23(17-24(16-21)38-2)28-25(20-37(35-28)10-6-30)26-18-27(32-8-4-9-36-11-13-39-14-12-36)34-29(33-26)22-5-3-7-31-19-22/h3,5,7,15-20H,4,8-14H2,1-2H3,(H,32,33,34) | PDB
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PubMed
| n/a | n/a | 6.22E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of ALK (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
BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50062377
(CHEMBL3397302)Show SMILES COc1cc(C)cc(c1)-c1c(cnn1CC#N)-c1ccnc(c1)-c1ccc(NC(C)=O)cc1 Show InChI InChI=1S/C26H23N5O2/c1-17-12-21(14-23(13-17)33-3)26-24(16-29-31(26)11-9-27)20-8-10-28-25(15-20)19-4-6-22(7-5-19)30-18(2)32/h4-8,10,12-16H,11H2,1-3H3,(H,30,32) | PDB
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PubMed
| n/a | n/a | 6.25E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of ROS1 (unknown origin) by HotSpot assay |
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 | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50062365
(CHEMBL3397290)Show SMILES Cc1cc(O)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCCO)nc(n1)-c1cccnc1 Show InChI InChI=1S/C24H23N7O2/c1-16-10-18(12-19(33)11-16)23-20(15-31(30-23)8-5-25)21-13-22(27-7-3-9-32)29-24(28-21)17-4-2-6-26-14-17/h2,4,6,10-15,32-33H,3,7-9H2,1H3,(H,27,28,29) | PDB
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| Article
PubMed
| n/a | n/a | 9.72E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of ALK (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
BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50062369
(CHEMBL3397287)Show SMILES COc1cc(C)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCN2CCOCC2)nc(n1)-c1cccnc1 Show InChI InChI=1S/C28H30N8O2/c1-20-14-22(16-23(15-20)37-2)27-24(19-36(34-27)8-5-29)25-17-26(31-7-9-35-10-12-38-13-11-35)33-28(32-25)21-4-3-6-30-18-21/h3-4,6,14-19H,7-13H2,1-2H3,(H,31,32,33) | PDB
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 1.02E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of ALK (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
BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50062373
(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) | PDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.36E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of ROS1 in human HCC78 cells after 48 hrs by CellTitre-Glo assay |
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 | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50062370
(CHEMBL3397293)Show SMILES Cc1cc(O)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCCN2CCOCC2)nc(n1)-c1cccnc1 Show InChI InChI=1S/C28H30N8O2/c1-20-14-22(16-23(37)15-20)27-24(19-36(34-27)9-5-29)25-17-26(31-7-3-8-35-10-12-38-13-11-35)33-28(32-25)21-4-2-6-30-18-21/h2,4,6,14-19,37H,3,7-13H2,1H3,(H,31,32,33) | PDB
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PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.76E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of ALK (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
BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50062371
(CHEMBL3397292)Show SMILES Cc1cc(O)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCN2CCOCC2)nc(n1)-c1cccnc1 Show InChI InChI=1S/C27H28N8O2/c1-19-13-21(15-22(36)14-19)26-23(18-35(33-26)7-4-28)24-16-25(30-6-8-34-9-11-37-12-10-34)32-27(31-24)20-3-2-5-29-17-20/h2-3,5,13-18,36H,6-12H2,1H3,(H,30,31,32) | PDB
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PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of ALK (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
BindingDB Entry DOI: 10.7270/Q2M61MX6 |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50062367
(CHEMBL3397288)Show SMILES COc1cc(C)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCCN2CCOCC2)nc(n1)-c1cccnc1 Show InChI InChI=1S/C29H32N8O2/c1-21-15-23(17-24(16-21)38-2)28-25(20-37(35-28)10-6-30)26-18-27(32-8-4-9-36-11-13-39-14-12-36)34-29(33-26)22-5-3-7-31-19-22/h3,5,7,15-20H,4,8-14H2,1-2H3,(H,32,33,34) | PDB
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UniChem
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| Article
PubMed
| n/a | n/a | 2.84E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of ROS1 in human HCC78 cells after 48 hrs by CellTitre-Glo assay |
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 | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50062380
(CHEMBL3397286)Show SMILES COc1cc(C)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCCCO)nc(n1)-c1cccnc1 Show InChI InChI=1S/C26H27N7O2/c1-18-12-20(14-21(13-18)35-2)25-22(17-33(32-25)10-7-27)23-15-24(29-9-3-4-11-34)31-26(30-23)19-6-5-8-28-16-19/h5-6,8,12-17,34H,3-4,9-11H2,1-2H3,(H,29,30,31) | PDB
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| CHEMBL
PC cid
PC sid
UniChem
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Similars
| Article
PubMed
| n/a | n/a | 3.39E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of ROS1 in human HCC78 cells after 48 hrs by CellTitre-Glo assay |
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 | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50062382
(CHEMBL3397285)Show SMILES COc1cc(C)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCCO)nc(n1)-c1cccnc1 Show InChI InChI=1S/C25H25N7O2/c1-17-11-19(13-20(12-17)34-2)24-21(16-32(31-24)9-6-26)22-14-23(28-8-4-10-33)30-25(29-22)18-5-3-7-27-15-18/h3,5,7,11-16,33H,4,8-10H2,1-2H3,(H,28,29,30) | PDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.09E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of ROS1 in human HCC78 cells after 48 hrs by CellTitre-Glo assay |
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 | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50062370
(CHEMBL3397293)Show SMILES Cc1cc(O)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCCN2CCOCC2)nc(n1)-c1cccnc1 Show InChI InChI=1S/C28H30N8O2/c1-20-14-22(16-23(37)15-20)27-24(19-36(34-27)9-5-29)25-17-26(31-7-3-8-35-10-12-38-13-11-35)33-28(32-25)21-4-2-6-30-18-21/h2,4,6,14-19,37H,3,7-13H2,1H3,(H,31,32,33) | PDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.55E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of ROS1 in human HCC78 cells after 48 hrs by CellTitre-Glo assay |
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 | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50062369
(CHEMBL3397287)Show SMILES COc1cc(C)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCN2CCOCC2)nc(n1)-c1cccnc1 Show InChI InChI=1S/C28H30N8O2/c1-20-14-22(16-23(15-20)37-2)27-24(19-36(34-27)8-5-29)25-17-26(31-7-9-35-10-12-38-13-11-35)33-28(32-25)21-4-3-6-30-18-21/h3-4,6,14-19H,7-13H2,1-2H3,(H,31,32,33) | PDB
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PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.76E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of ROS1 in human HCC78 cells after 48 hrs by CellTitre-Glo assay |
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 | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50062365
(CHEMBL3397290)Show SMILES Cc1cc(O)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCCO)nc(n1)-c1cccnc1 Show InChI InChI=1S/C24H23N7O2/c1-16-10-18(12-19(33)11-16)23-20(15-31(30-23)8-5-25)21-13-22(27-7-3-9-32)29-24(28-21)17-4-2-6-26-14-17/h2,4,6,10-15,32-33H,3,7-9H2,1H3,(H,27,28,29) | PDB
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PC sid
UniChem
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Similars
| Article
PubMed
| n/a | n/a | 7.34E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of ROS1 in human HCC78 cells after 48 hrs by CellTitre-Glo assay |
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 | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50062371
(CHEMBL3397292)Show SMILES Cc1cc(O)cc(c1)-c1nn(CC#N)cc1-c1cc(NCCN2CCOCC2)nc(n1)-c1cccnc1 Show InChI InChI=1S/C27H28N8O2/c1-19-13-21(15-22(36)14-19)26-23(18-35(33-26)7-4-28)24-16-25(30-6-8-34-9-11-37-12-10-34)32-27(31-24)20-3-2-5-29-17-20/h2-3,5,13-18,36H,6-12H2,1H3,(H,30,31,32) | PDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9.09E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University of Science and Technology
Curated by ChEMBL
| Assay Description
Inhibition of ROS1 in human HCC78 cells after 48 hrs by CellTitre-Glo assay |
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 | |
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