Found 113 hits with Last Name = 'park' and Initial = 'hm' 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 |
|---|
Serine/threonine-protein kinase WNK1
(Homo sapiens (Human)) | BDBM50258546
(CHEMBL4087727)Show SMILES COc1cccc(c1)-c1cccc(c1)-n1cc(CNCC2CCCCC2)c2ccccc12 Show InChI InChI=1S/C29H32N2O/c1-32-27-14-8-12-24(18-27)23-11-7-13-26(17-23)31-21-25(28-15-5-6-16-29(28)31)20-30-19-22-9-3-2-4-10-22/h5-8,11-18,21-22,30H,2-4,9-10,19-20H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 32 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.
Curated by ChEMBL
| Assay Description
Non-competitive inhibition of recombinant human N-terminal GST-tagged WNK1 (1 to 491 residues) expressed in baculovirus expression system using fluor... |
J Med Chem 60: 7099-7107 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00708
BindingDB Entry DOI: 10.7270/Q29W0HXP |
More data for this
Ligand-Target Pair | |
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
MMDB
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PC cid
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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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| CHEMBL
PC cid
PC sid
UniChem
Similars
| 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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PC cid
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| Article
PubMed
| 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) |
Serine/threonine-protein kinase WNK1 [166-489]
(Homo sapiens (Human)) | BDBM203827
(N-(tert-butyl)-1-(1-(5-(5-(trifluoromethyl)-1,3,4-...)Show SMILES CC(C)(C)NC(=O)c1cncn1C1CCN(CC1)c1ccc(cc1)-c1nnc(o1)C(F)(F)F Show InChI InChI=1S/C22H25F3N6O2/c1-21(2,3)27-18(32)17-12-26-13-31(17)16-8-10-30(11-9-16)15-6-4-14(5-7-15)19-28-29-20(33-19)22(23,24)25/h4-7,12-13,16H,8-11H2,1-3H3,(H,27,32) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | 7.3 | 25 |
Novartis Institutes
| Assay Description
Each well of the MBP-coated ScintiPlates held 100 ul of a solution containing 20 mM HEPES pH 7.3, 5 mM MnCl2 (WNK1 and WNK4) or 3 mM MnCl2 (WNK2 and ... |
Nat Chem Biol 12: 896-898 (2016)
Article DOI: 10.1038/nchembio.2168
BindingDB Entry DOI: 10.7270/Q2ZK5FH5 |
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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PubMed
| 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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| Article
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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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| Article
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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 | |
Serine/threonine-protein kinase WNK1
(Homo sapiens (Human)) | BDBM50258566
(CHEMBL4088706)Show SMILES CNc1nc(cs1)-c1cc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c(Cl)cn1 Show InChI InChI=1S/C21H21Cl2N5OS/c1-24-21-26-19(13-30-21)18-10-16(17(23)11-25-18)20(29)28-8-6-27(7-9-28)12-14-2-4-15(22)5-3-14/h2-5,10-11,13H,6-9,12H2,1H3,(H,24,26) | PDB
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.
Curated by ChEMBL
| Assay Description
Allosteric inhibition of recombinant human N-terminal GST-tagged WNK1 catalytic domain (1 to 491 residues) expressed in baculovirus expression system... |
J Med Chem 60: 7099-7107 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00708
BindingDB Entry DOI: 10.7270/Q29W0HXP |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase WNK1 [1-491]
(Homo sapiens (Human)) | BDBM203827
(N-(tert-butyl)-1-(1-(5-(5-(trifluoromethyl)-1,3,4-...)Show SMILES CC(C)(C)NC(=O)c1cncn1C1CCN(CC1)c1ccc(cc1)-c1nnc(o1)C(F)(F)F Show InChI InChI=1S/C22H25F3N6O2/c1-21(2,3)27-18(32)17-12-26-13-31(17)16-8-10-30(11-9-16)15-6-4-14(5-7-15)19-28-29-20(33-19)22(23,24)25/h4-7,12-13,16H,8-11H2,1-3H3,(H,27,32) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | 7.3 | 25 |
Novartis Institutes
| Assay Description
Each well of the MBP-coated ScintiPlates held 100 ul of a solution containing 20 mM HEPES pH 7.3, 5 mM MnCl2 (WNK1 and WNK4) or 3 mM MnCl2 (WNK2 and ... |
Nat Chem Biol 12: 896-898 (2016)
Article DOI: 10.1038/nchembio.2168
BindingDB Entry DOI: 10.7270/Q2ZK5FH5 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase WNK1
(Homo sapiens (Human)) | BDBM50258547
(CHEMBL4098876)Show SMILES [2H]C([2H])([2H])Nc1nc(cs1)-c1cc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c(Cl)cn1 Show InChI InChI=1S/C21H21Cl2N5OS/c1-24-21-26-19(13-30-21)18-10-16(17(23)11-25-18)20(29)28-8-6-27(7-9-28)12-14-2-4-15(22)5-3-14/h2-5,10-11,13H,6-9,12H2,1H3,(H,24,26) | PDB
MMDB
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| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.
Curated by ChEMBL
| Assay Description
Allosteric inhibition of WNK1 (unknown origin) expressed in HEK293 cells co-expressing flag-OSR1 assessed as reduction in sorbitol-stimulated OSR1 ph... |
J Med Chem 60: 7099-7107 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00708
BindingDB Entry DOI: 10.7270/Q29W0HXP |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase WNK1 [1-434]
(Homo sapiens (Human)) | BDBM203827
(N-(tert-butyl)-1-(1-(5-(5-(trifluoromethyl)-1,3,4-...)Show SMILES CC(C)(C)NC(=O)c1cncn1C1CCN(CC1)c1ccc(cc1)-c1nnc(o1)C(F)(F)F Show InChI InChI=1S/C22H25F3N6O2/c1-21(2,3)27-18(32)17-12-26-13-31(17)16-8-10-30(11-9-16)15-6-4-14(5-7-15)19-28-29-20(33-19)22(23,24)25/h4-7,12-13,16H,8-11H2,1-3H3,(H,27,32) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | 7.3 | 25 |
Novartis Institutes
| Assay Description
Each well of the MBP-coated ScintiPlates held 100 ul of a solution containing 20 mM HEPES pH 7.3, 5 mM MnCl2 (WNK1 and WNK4) or 3 mM MnCl2 (WNK2 and ... |
Nat Chem Biol 12: 896-898 (2016)
Article DOI: 10.1038/nchembio.2168
BindingDB Entry DOI: 10.7270/Q2ZK5FH5 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase WNK1 [1-444]
(Homo sapiens (Human)) | BDBM203827
(N-(tert-butyl)-1-(1-(5-(5-(trifluoromethyl)-1,3,4-...)Show SMILES CC(C)(C)NC(=O)c1cncn1C1CCN(CC1)c1ccc(cc1)-c1nnc(o1)C(F)(F)F Show InChI InChI=1S/C22H25F3N6O2/c1-21(2,3)27-18(32)17-12-26-13-31(17)16-8-10-30(11-9-16)15-6-4-14(5-7-15)19-28-29-20(33-19)22(23,24)25/h4-7,12-13,16H,8-11H2,1-3H3,(H,27,32) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | 7.3 | 25 |
Novartis Institutes
| Assay Description
Each well of the MBP-coated ScintiPlates held 100 ul of a solution containing 20 mM HEPES pH 7.3, 5 mM MnCl2 (WNK1 and WNK4) or 3 mM MnCl2 (WNK2 and ... |
Nat Chem Biol 12: 896-898 (2016)
Article DOI: 10.1038/nchembio.2168
BindingDB Entry DOI: 10.7270/Q2ZK5FH5 |
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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| Article
PubMed
| 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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PC cid
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UniChem
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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 (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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| 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)) | BDBM50048844
(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 | PDB
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| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50048844
(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 | PDB
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| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/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)) | 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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| 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)) | BDBM50048850
(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) | PDB
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| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB
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| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Serine/threonine-protein kinase WNK1
(Homo sapiens (Human)) | BDBM50258598
(CHEMBL4091128)Show SMILES COc1cccc(c1)-c1cc(ccn1)-n1cc(CNCC2CCCCC2)c2ccc(F)cc12 Show InChI InChI=1S/C28H30FN3O/c1-33-25-9-5-8-21(14-25)27-16-24(12-13-31-27)32-19-22(26-11-10-23(29)15-28(26)32)18-30-17-20-6-3-2-4-7-20/h5,8-16,19-20,30H,2-4,6-7,17-18H2,1H3 | PDB
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| n/a | n/a | 39 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.
Curated by ChEMBL
| Assay Description
Allosteric inhibition of WNK1 (unknown origin) expressed in HEK293 cells co-expressing flag-OSR1 assessed as reduction in sorbitol-stimulated OSR1 ph... |
J Med Chem 60: 7099-7107 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00708
BindingDB Entry DOI: 10.7270/Q29W0HXP |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Serine/threonine-protein kinase WNK1 [1-491]
(Homo sapiens (Human)) | BDBM203827
(N-(tert-butyl)-1-(1-(5-(5-(trifluoromethyl)-1,3,4-...)Show SMILES CC(C)(C)NC(=O)c1cncn1C1CCN(CC1)c1ccc(cc1)-c1nnc(o1)C(F)(F)F Show InChI InChI=1S/C22H25F3N6O2/c1-21(2,3)27-18(32)17-12-26-13-31(17)16-8-10-30(11-9-16)15-6-4-14(5-7-15)19-28-29-20(33-19)22(23,24)25/h4-7,12-13,16H,8-11H2,1-3H3,(H,27,32) | PDB
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| n/a | n/a | 41 | n/a | n/a | n/a | n/a | 7.3 | 4 |
Novartis Institutes
| Assay Description
Each well of the MBP-coated ScintiPlates held 100 ul of a solution containing 20 mM HEPES pH 7.3, 5 mM MnCl2 (WNK1 and WNK4) or 3 mM MnCl2 (WNK2 and ... |
Nat Chem Biol 12: 896-898 (2016)
Article DOI: 10.1038/nchembio.2168
BindingDB Entry DOI: 10.7270/Q2ZK5FH5 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase WNK2 [166-489]
(Homo sapiens (Human)) | BDBM207990
((2-((4-Chlorobenzyl)oxy)phenyl)(5-(2-(methylamino)...)Show SMILES CNc1nc(cs1)-c1ccc2N(CCc2c1)C(=O)c1ccccc1OCc1ccc(Cl)cc1 Show InChI InChI=1S/C26H22ClN3O2S/c1-28-26-29-22(16-33-26)18-8-11-23-19(14-18)12-13-30(23)25(31)21-4-2-3-5-24(21)32-15-17-6-9-20(27)10-7-17/h2-11,14,16H,12-13,15H2,1H3,(H,28,29) | PDB
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| PDB
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| n/a | n/a | 50 | n/a | n/a | n/a | n/a | 7.3 | n/a |
Novartis Institutes for BioMedical Research, Inc.
| Assay Description
The assay utilized 5 to 10 nM of WNK1−4 protein compared to 25 nM used for mobility shift assay, enabling a more accurate comparison of selecti... |
ACS Chem Biol 11: 3338-3346 (2016)
Article DOI: 10.1021/acschembio.6b00511
BindingDB Entry DOI: 10.7270/Q2FB51SQ |
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)) | BDBM50048849
(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 | PDB
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| n/a | n/a | 57 | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| n/a | n/a | 57 | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| n/a | n/a | 59 | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| n/a | n/a | 59 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Serine/threonine-protein kinase WNK1
(Homo sapiens (Human)) | BDBM50258595
(CHEMBL4065531)Show SMILES COc1cccc(c1)-c1cc(ccn1)-n1cc(CNCC2CCCCC2)c2ccccc12 Show InChI InChI=1S/C28H31N3O/c1-32-25-11-7-10-22(16-25)27-17-24(14-15-30-27)31-20-23(26-12-5-6-13-28(26)31)19-29-18-21-8-3-2-4-9-21/h5-7,10-17,20-21,29H,2-4,8-9,18-19H2,1H3 | PDB
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| n/a | n/a | 60 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.
Curated by ChEMBL
| Assay Description
Allosteric inhibition of WNK1 (unknown origin) expressed in HEK293 cells co-expressing flag-OSR1 assessed as reduction in sorbitol-stimulated OSR1 ph... |
J Med Chem 60: 7099-7107 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00708
BindingDB Entry DOI: 10.7270/Q29W0HXP |
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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| n/a | n/a | 60 | n/a | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
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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| n/a | n/a | 60 | n/a | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50048854
(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) | PDB
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| n/a | n/a | 64 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50048854
(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) | PDB
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| n/a | n/a | 64 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Serine/threonine-protein kinase WNK1 [1-491]
(Homo sapiens (Human)) | BDBM207990
((2-((4-Chlorobenzyl)oxy)phenyl)(5-(2-(methylamino)...)Show SMILES CNc1nc(cs1)-c1ccc2N(CCc2c1)C(=O)c1ccccc1OCc1ccc(Cl)cc1 Show InChI InChI=1S/C26H22ClN3O2S/c1-28-26-29-22(16-33-26)18-8-11-23-19(14-18)12-13-30(23)25(31)21-4-2-3-5-24(21)32-15-17-6-9-20(27)10-7-17/h2-11,14,16H,12-13,15H2,1H3,(H,28,29) | PDB
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| PDB
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| n/a | n/a | 64 | n/a | n/a | n/a | n/a | 7.3 | n/a |
Novartis Institutes for BioMedical Research, Inc.
| Assay Description
The assay utilized 5 to 10 nM of WNK1−4 protein compared to 25 nM used for mobility shift assay, enabling a more accurate comparison of selecti... |
ACS Chem Biol 11: 3338-3346 (2016)
Article DOI: 10.1021/acschembio.6b00511
BindingDB Entry DOI: 10.7270/Q2FB51SQ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50048841
(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 | PDB
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| n/a | n/a | 74 | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| n/a | n/a | 74 | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| n/a | n/a | 87 | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| n/a | n/a | 87 | n/a | n/a | n/a | n/a | n/a | n/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)) | 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)) | BDBM50048848
(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 | PDB
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| n/a | n/a | 92 | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| n/a | n/a | 92 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Serine/threonine-protein kinase WNK1
(Homo sapiens (Human)) | BDBM50258581
(CHEMBL4070177)Show SMILES COc1cccc(c1)-c1cc(c(C)cn1)-n1cc(CNCC(C)C)c2ccccc12 Show InChI InChI=1S/C26H29N3O/c1-18(2)14-27-16-21-17-29(25-11-6-5-10-23(21)25)26-13-24(28-15-19(26)3)20-8-7-9-22(12-20)30-4/h5-13,15,17-18,27H,14,16H2,1-4H3 | PDB
MMDB
Reactome pathway
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Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.
Curated by ChEMBL
| Assay Description
Allosteric inhibition of WNK1 (unknown origin) expressed in HEK293 cells co-expressing flag-OSR1 assessed as reduction in sorbitol-stimulated OSR1 ph... |
J Med Chem 60: 7099-7107 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00708
BindingDB Entry DOI: 10.7270/Q29W0HXP |
More data for this
Ligand-Target Pair | |
Proto-oncogene tyrosine-protein kinase ROS
(Homo sapiens (Human)) | BDBM50048852
(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 | PDB
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| n/a | n/a | 104 | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| n/a | n/a | 104 | n/a | n/a | n/a | n/a | n/a | n/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
(CHEMBL3310335)Show SMILES C[C@H](O)CNc1cc(nc(n1)-c1cccnc1)-c1cn(C)nc1-c1cc(C)cc(O)c1 |r| 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 | PDB
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| n/a | n/a | 105 | n/a | n/a | n/a | n/a | n/a | n/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
(CHEMBL3310335)Show SMILES C[C@H](O)CNc1cc(nc(n1)-c1cccnc1)-c1cn(C)nc1-c1cc(C)cc(O)c1 |r| 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 | PDB
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| n/a | n/a | 105 | n/a | n/a | n/a | n/a | n/a | n/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 | |
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