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Compile Data Set for Download or QSAR

Found 112 hits with Last Name = 'park' and Initial = 'hm'   
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
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50258546
PNG
(CHEMBL4087727)
PDB
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32n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.

Curated by ChEMBL




J Med Chem 60: 7099-7107 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00708
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50399540
PNG
(FORETINIB)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)
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n/an/a 0.400n/an/an/an/an/an/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
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50296896
PNG
((S)-2-(3-(3-hydroxy-5-methylphenyl)-4-(6-(2-hydrox...)
Show SMILES C[C@H](O)CNc1cc(nc(n1)-c1cccnc1)-c1cn(CC#N)nc1-c1cc(C)cc(O)c1 |r|
Show InChI InChI=1S/C24H23N7O2/c1-15-8-18(10-19(33)9-15)23-20(14-31(30-23)7-5-25)21-11-22(27-12-16(2)32)29-24(28-21)17-4-3-6-26-13-17/h3-4,6,8-11,13-14,16,32-33H,7,12H2,1-2H3,(H,27,28,29)/t16-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/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
PNG
(AP26113 | CHEMBL3397300)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)N1CCC(CC1)N(C)C
Show InChI InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31)
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n/an/a 0.620n/an/an/an/an/an/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
PNG
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Korea University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin)


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


Article DOI: 10.1016/j.ejmech.2014.11.023
BindingDB Entry DOI: 10.7270/Q2M61MX6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
With-No-Lysine (K) Kinase 2 (WNK2)


(Homo sapiens (Human))
BDBM203827
PNG
(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)
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n/an/a 1n/an/an/an/a7.325



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
PNG
((S)-2-(3-(3-hydroxy-5-methylphenyl)-4-(6-(2-hydrox...)
Show SMILES C[C@H](O)CNc1cc(nc(n1)-c1cccnc1)-c1cn(CC#N)nc1-c1cc(C)cc(O)c1 |r|
Show InChI InChI=1S/C24H23N7O2/c1-15-8-18(10-19(33)9-15)23-20(14-31(30-23)7-5-25)21-11-22(27-12-16(2)32)29-24(28-21)17-4-3-6-26-13-17/h3-4,6,8-11,13-14,16,32-33H,7,12H2,1-2H3,(H,27,28,29)/t16-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Korea University of Science and Technology

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.ejmech.2014.11.023
BindingDB Entry DOI: 10.7270/Q2M61MX6
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


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



Korea University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin)


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


Article DOI: 10.1016/j.ejmech.2014.11.023
BindingDB Entry DOI: 10.7270/Q2M61MX6
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


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



Korea University of Science and Technology

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.ejmech.2014.11.023
BindingDB Entry DOI: 10.7270/Q2M61MX6
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50242742
PNG
(5-CHLORO-N-[2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL...)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1
Show InChI InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)
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n/an/a 3n/an/an/an/an/an/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
3D Structure (crystal)
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50258566
PNG
(CHEMBL4088706)
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n/an/a 4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.

Curated by ChEMBL




J Med Chem 60: 7099-7107 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00708
More data for this
Ligand-Target Pair
With-No-Lysine (K) Kinase 1 (WNK1)


(Homo sapiens (Human))
BDBM203827
PNG
(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)
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n/an/a 5n/an/an/an/a7.325



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
PNG
(CHEMBL4098876)
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n/an/a 6n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.

Curated by ChEMBL




J Med Chem 60: 7099-7107 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00708
More data for this
Ligand-Target Pair
With-No-Lysine (K) Kinase 3 (WNK3)


(Homo sapiens (Human))
BDBM203827
PNG
(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)
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n/an/a 6n/an/an/an/a7.325



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
With-No-Lysine (K) Kinase 4 (WNK4)


(Homo sapiens (Human))
BDBM203827
PNG
(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)
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n/an/a 9n/an/an/an/a7.325



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



Korea University of Science and Technology

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.ejmech.2014.11.023
BindingDB Entry DOI: 10.7270/Q2M61MX6
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


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


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


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



Yonsei University

Curated by ChEMBL


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


Bioorg Med Chem 22: 3871-8 (2014)


Article DOI: 10.1016/j.bmc.2014.06.020
BindingDB Entry DOI: 10.7270/Q2765H0Z
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


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



Yonsei University

Curated by ChEMBL


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


Bioorg Med Chem 22: 3871-8 (2014)


Article DOI: 10.1016/j.bmc.2014.06.020
BindingDB Entry DOI: 10.7270/Q2765H0Z
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


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


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



Korea University of Science and Technology

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.ejmech.2014.11.023
BindingDB Entry DOI: 10.7270/Q2M61MX6
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))
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
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50258598
PNG
(CHEMBL4091128)
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n/an/a 39n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.

Curated by ChEMBL




J Med Chem 60: 7099-7107 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00708
More data for this
Ligand-Target Pair
With-No-Lysine (K) Kinase 1 (WNK1)


(Homo sapiens (Human))
BDBM203827
PNG
(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)
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n/an/a 41n/an/an/an/a7.34



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
With-No-Lysine kinase 2 (WNK2)


(Homo sapiens (Human))
BDBM207990
PNG
((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)
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n/an/a 50n/an/an/an/a7.3n/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
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50062380
PNG
(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)
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n/an/a 56n/an/an/an/an/an/a



Korea University of Science and Technology

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.ejmech.2014.11.023
BindingDB Entry DOI: 10.7270/Q2M61MX6
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))
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))
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 |r|
Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
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n/an/a 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))
BDBM50306682
PNG
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
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n/an/a 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)
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50258595
PNG
(CHEMBL4065531)
PDB
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n/an/a 60n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.

Curated by ChEMBL




J Med Chem 60: 7099-7107 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00708
More data for this
Ligand-Target Pair
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))
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
With-No-Lysine (K) Kinase 1 (WNK1)


(Homo sapiens (Human))
BDBM207990
PNG
((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)
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n/an/a 64n/an/an/an/a7.3n/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
3D Structure (crystal)
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))
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))
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))
BDBM50062367
PNG
(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)
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n/an/a 88n/an/an/an/an/an/a



Korea University of Science and Technology

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.ejmech.2014.11.023
BindingDB Entry DOI: 10.7270/Q2M61MX6
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))
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
Serine/threonine-protein kinase WNK1


(Homo sapiens (Human))
BDBM50258581
PNG
(CHEMBL4070177)
PDB
MMDB

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n/an/a 95n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research, Inc. , Cambridge, Massachusetts 02139-4133, United States.

Curated by ChEMBL




J Med Chem 60: 7099-7107 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00708
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))
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 |r|
Show InChI InChI=1/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-/s2
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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))
BDBM50048847
PNG
(CHEMBL3310335)
Show SMILES C[C@H](O)CNc1cc(nc(n1)-c1cccnc1)-c1cn(C)nc1-c1cc(C)cc(O)c1 |r|
Show InChI InChI=1/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-/s2
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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
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