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Compile Data Set for Download or QSAR

Found 274 hits with Last Name = 'gordon' and Initial = 'wp'   
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
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 0.200n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of ALK (unknown origin) after 60 mins

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 2.20n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of EML4-fused ALK (unknown origin) by cell-based assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50538098
PNG
(CHEMBL4640031)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)C(=O)Nc1cc(ccn1)-c1cn([C@H]2CC[C@@](C)(O)CC2)c2cnccc12 |r,wU:23.25,5.5,1.0,wD:20.21,(67.8,-7.39,;66.77,-6.25,;65.27,-6.57,;64.23,-5.42,;64.7,-3.97,;66.21,-3.64,;66.68,-2.18,;67.24,-4.79,;62.73,-5.75,;62.26,-7.22,;61.69,-4.61,;60.19,-4.94,;59.72,-6.41,;58.21,-6.74,;57.18,-5.6,;57.64,-4.14,;59.15,-3.8,;57.75,-8.2,;58.66,-9.44,;57.76,-10.69,;58.24,-12.15,;57.22,-13.3,;57.69,-14.75,;59.2,-15.07,;58.8,-16.55,;60.28,-16.15,;60.23,-13.92,;59.75,-12.45,;56.29,-10.22,;54.95,-11,;53.61,-10.23,;53.62,-8.69,;54.95,-7.92,;56.28,-8.68,)|
Show InChI InChI=1S/C26H33N5O3/c1-17-14-30(15-18(2)34-17)25(32)29-24-12-19(6-11-28-24)22-16-31(23-13-27-10-7-21(22)23)20-4-8-26(3,33)9-5-20/h6-7,10-13,16-18,20,33H,4-5,8-9,14-15H2,1-3H3,(H,28,29,32)/t17-,18+,20-,26+
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n/an/a 3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate ...

J Med Chem 63: 2958-2973 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01624
BindingDB Entry DOI: 10.7270/Q2WQ079V
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM482158
PNG
(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)
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n/an/a 3.70n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50538084
PNG
(CHEMBL4647659)
Show SMILES CC(C)Oc1ccc(F)c(c1)-c1cnc(N)c(n1)C(=O)Nc1cnccc1N1CCC[C@H](C1)C(O)=O |r|
Show InChI InChI=1S/C25H27FN6O4/c1-14(2)36-16-5-6-18(26)17(10-16)19-12-29-23(27)22(30-19)24(33)31-20-11-28-8-7-21(20)32-9-3-4-15(13-32)25(34)35/h5-8,10-12,14-15H,3-4,9,13H2,1-2H3,(H2,27,29)(H,31,33)(H,34,35)/t15-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DYRK1A (129 to 509 residues) expressed in mammalian expression system by Kinomescan method

J Med Chem 63: 2958-2973 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01624
BindingDB Entry DOI: 10.7270/Q2WQ079V
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50538099
PNG
(CHEMBL4636064)
Show SMILES CCN1CCN(CC1)C(=O)Nc1cc(ccn1)-c1cn(C2CCOCC2)c2cnccc12
Show InChI InChI=1S/C24H30N6O2/c1-2-28-9-11-29(12-10-28)24(31)27-23-15-18(3-8-26-23)21-17-30(19-5-13-32-14-6-19)22-16-25-7-4-20(21)22/h3-4,7-8,15-17,19H,2,5-6,9-14H2,1H3,(H,26,27,31)
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n/an/a 6.20n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate ...

J Med Chem 63: 2958-2973 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01624
BindingDB Entry DOI: 10.7270/Q2WQ079V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Insulin receptor


(Homo sapiens (Human))		BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 7n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of insulin receptor (unknown origin) after 60 mins

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))		BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 8n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of IGF1 receptor (unknown origin) after 60 mins

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436863
PNG
(CHEMBL2403836)
Show SMILES CC(C)Oc1cc(C2CCN(CCO)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C30H40ClN5O4S/c1-19(2)40-27-17-23(22-10-12-36(13-11-22)14-15-37)21(5)16-26(27)34-30-32-18-24(31)29(35-30)33-25-8-6-7-9-28(25)41(38,39)20(3)4/h6-9,16-20,22,37H,10-15H2,1-5H3,(H2,32,33,34,35)
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n/an/a 8.10n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436862
PNG
(CHEMBL2403845)
Show SMILES CC(C)Oc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C1CCNCC1
Show InChI InChI=1S/C27H34ClN5O3S/c1-17(2)36-24-15-20(19-11-13-29-14-12-19)9-10-22(24)32-27-30-16-21(28)26(33-27)31-23-7-5-6-8-25(23)37(34,35)18(3)4/h5-10,15-19,29H,11-14H2,1-4H3,(H2,30,31,32,33)
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n/an/a 11n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50538095
PNG
(CHEMBL4649473)
Show SMILES CC1(C)CN(C1)C(=O)Nc1cc(ccn1)-c1cn(C2CCOCC2)c2cnccc12
Show InChI InChI=1S/C23H27N5O2/c1-23(2)14-27(15-23)22(29)26-21-11-16(3-8-25-21)19-13-28(17-5-9-30-10-6-17)20-12-24-7-4-18(19)20/h3-4,7-8,11-13,17H,5-6,9-10,14-15H2,1-2H3,(H,25,26,29)
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n/an/a 12n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate ...

J Med Chem 63: 2958-2973 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01624
BindingDB Entry DOI: 10.7270/Q2WQ079V
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436861
PNG
(CHEMBL2403849)
Show SMILES CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C29H38ClN5O3S/c1-18(2)38-26-16-22(21-11-13-35(6)14-12-21)20(5)15-25(26)33-29-31-17-23(30)28(34-29)32-24-9-7-8-10-27(24)39(36,37)19(3)4/h7-10,15-19,21H,11-14H2,1-6H3,(H2,31,32,33,34)
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n/an/a 12n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50538090
PNG
(CHEMBL4648742)
Show SMILES c1c(-c2ccncc2)c2ccncc2n1-c1ccccc1
Show InChI InChI=1S/C18H13N3/c1-2-4-15(5-3-1)21-13-17(14-6-9-19-10-7-14)16-8-11-20-12-18(16)21/h1-13H
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n/an/a 13n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate ...

J Med Chem 63: 2958-2973 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01624
BindingDB Entry DOI: 10.7270/Q2WQ079V
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50538093
PNG
(CHEMBL4645474)
Show SMILES O=C(NC1CC1)Nc1cc(ccn1)-c1cn(-c2ccccc2)c2cnccc12
Show InChI InChI=1S/C22H19N5O/c28-22(25-16-6-7-16)26-21-12-15(8-11-24-21)19-14-27(17-4-2-1-3-5-17)20-13-23-10-9-18(19)20/h1-5,8-14,16H,6-7H2,(H2,24,25,26,28)
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n/an/a 15n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate ...

J Med Chem 63: 2958-2973 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01624
BindingDB Entry DOI: 10.7270/Q2WQ079V
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436860
PNG
(CHEMBL2403843)
Show SMILES CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc1ncc(C)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C30H41N5O3S/c1-19(2)38-27-17-24(23-12-14-35(7)15-13-23)21(5)16-26(27)33-30-31-18-22(6)29(34-30)32-25-10-8-9-11-28(25)39(36,37)20(3)4/h8-11,16-20,23H,12-15H2,1-7H3,(H2,31,32,33,34)
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n/an/a 15n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50538084
PNG
(CHEMBL4647659)
Show SMILES CC(C)Oc1ccc(F)c(c1)-c1cnc(N)c(n1)C(=O)Nc1cnccc1N1CCC[C@H](C1)C(O)=O |r|
Show InChI InChI=1S/C25H27FN6O4/c1-14(2)36-16-5-6-18(26)17(10-16)19-12-29-23(27)22(30-19)24(33)31-20-11-28-8-7-21(20)32-9-3-4-15(13-32)25(34)35/h5-8,10-12,14-15H,3-4,9,13H2,1-2H3,(H2,27,29)(H,31,33)(H,34,35)/t15-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GSK3beta (1 to 433 residues) expressed in mammalian expression system by Kinomescan method

J Med Chem 63: 2958-2973 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01624
BindingDB Entry DOI: 10.7270/Q2WQ079V
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436859
PNG
(CHEMBL2403841)
Show SMILES CC(C)Oc1cc(C2CCN(CC(N)=O)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C30H39ClN6O4S/c1-18(2)41-26-15-22(21-10-12-37(13-11-21)17-28(32)38)20(5)14-25(26)35-30-33-16-23(31)29(36-30)34-24-8-6-7-9-27(24)42(39,40)19(3)4/h6-9,14-16,18-19,21H,10-13,17H2,1-5H3,(H2,32,38)(H2,33,34,35,36)
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n/an/a 17n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50538094
PNG
(CHEMBL4641631)
Show SMILES O=C(NC1CC1)Nc1cc(ccn1)-c1cn(C2CCOCC2)c2cnccc12
Show InChI InChI=1S/C21H23N5O2/c27-21(24-15-1-2-15)25-20-11-14(3-8-23-20)18-13-26(16-5-9-28-10-6-16)19-12-22-7-4-17(18)19/h3-4,7-8,11-13,15-16H,1-2,5-6,9-10H2,(H2,23,24,25,27)
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n/an/a 17n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate ...

J Med Chem 63: 2958-2973 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01624
BindingDB Entry DOI: 10.7270/Q2WQ079V
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50538091
PNG
(CHEMBL4640465)
Show SMILES Nc1cc(ccn1)-c1cn(-c2ccccc2)c2cnccc12
Show InChI InChI=1S/C18H14N4/c19-18-10-13(6-9-21-18)16-12-22(14-4-2-1-3-5-14)17-11-20-8-7-15(16)17/h1-12H,(H2,19,21)
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n/an/a 17n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate ...

J Med Chem 63: 2958-2973 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01624
BindingDB Entry DOI: 10.7270/Q2WQ079V
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436858
PNG
(CHEMBL2403848)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc(C)c(cc2OC2CCC2)C2CCNCC2)ncc1Cl
Show InChI InChI=1S/C29H36ClN5O3S/c1-18(2)39(36,37)27-10-5-4-9-24(27)33-28-23(30)17-32-29(35-28)34-25-15-19(3)22(20-11-13-31-14-12-20)16-26(25)38-21-7-6-8-21/h4-5,9-10,15-18,20-21,31H,6-8,11-14H2,1-3H3,(H2,32,33,34,35)
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n/an/a 17n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
Testis-specific serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 23n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of STK22D (unknown origin) after 60 mins

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50538096
PNG
(CHEMBL4641672)
Show SMILES O=C(Nc1cc(ccn1)-c1cn(C2CCOCC2)c2cnccc12)N1CCOCC1
Show InChI InChI=1S/C22H25N5O3/c28-22(26-7-11-30-12-8-26)25-21-13-16(1-6-24-21)19-15-27(17-3-9-29-10-4-17)20-14-23-5-2-18(19)20/h1-2,5-6,13-15,17H,3-4,7-12H2,(H,24,25,28)
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n/an/a 25n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate ...

J Med Chem 63: 2958-2973 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01624
BindingDB Entry DOI: 10.7270/Q2WQ079V
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436856
PNG
(CHEMBL2403833)
Show SMILES CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
Show InChI InChI=1S/C28H37ClN6O3S/c1-18(2)38-25-16-21(20-11-13-35(6)14-12-20)19(3)15-24(25)32-28-30-17-22(29)27(33-28)31-23-9-7-8-10-26(23)39(36,37)34(4)5/h7-10,15-18,20H,11-14H2,1-6H3,(H2,30,31,32,33)
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n/an/a 25n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436857
PNG
(CHEMBL2403844)
Show SMILES CC(C)Oc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1
Show InChI InChI=1S/C32H44ClN7O3S/c1-22(2)43-29-20-25(39-14-12-24(13-15-39)40-18-16-38(5)17-19-40)10-11-27(29)36-32-34-21-26(33)31(37-32)35-28-8-6-7-9-30(28)44(41,42)23(3)4/h6-11,20-24H,12-19H2,1-5H3,(H2,34,35,36,37)
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n/an/a 25n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 26n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436855
PNG
(CHEMBL2403842 | US8592432, 1)
Show SMILES CC(C)Oc1cc(C2CCN(CC2)C(=O)CN(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C32H43ClN6O4S/c1-20(2)43-28-17-24(23-12-14-39(15-13-23)30(40)19-38(6)7)22(5)16-27(28)36-32-34-18-25(33)31(37-32)35-26-10-8-9-11-29(26)44(41,42)21(3)4/h8-11,16-18,20-21,23H,12-15,19H2,1-7H3,(H2,34,35,36,37)
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n/an/a 26n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436854
PNG
(CHEMBL2403827)
Show SMILES CCN1CCC(CC1)c1cc(OC(C)C)c(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
Show InChI InChI=1S/C31H43N5O3S/c1-8-36-15-13-24(14-16-36)25-18-28(39-20(2)3)27(17-22(25)6)34-31-32-19-23(7)30(35-31)33-26-11-9-10-12-29(26)40(37,38)21(4)5/h9-12,17-21,24H,8,13-16H2,1-7H3,(H2,32,33,34,35)
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n/an/a 29n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436853
PNG
(CHEMBL2403835)
Show SMILES CC(C)Oc1cc(C2CCN(CC2)C(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C31H42ClN5O3S/c1-19(2)37-14-12-23(13-15-37)24-17-28(40-20(3)4)27(16-22(24)7)35-31-33-18-25(32)30(36-31)34-26-10-8-9-11-29(26)41(38,39)21(5)6/h8-11,16-21,23H,12-15H2,1-7H3,(H2,33,34,35,36)
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n/an/a 30n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436852
PNG
(CHEMBL2403834)
Show SMILES CCN1CCC(CC1)c1cc(OC(C)C)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
Show InChI InChI=1S/C30H40ClN5O3S/c1-7-36-14-12-22(13-15-36)23-17-27(39-19(2)3)26(16-21(23)6)34-30-32-18-24(31)29(35-30)33-25-10-8-9-11-28(25)40(37,38)20(4)5/h8-11,16-20,22H,7,12-15H2,1-6H3,(H2,32,33,34,35)
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n/an/a 32n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436851
PNG
(CHEMBL2403831)
Show SMILES CC(C)Oc1nc(ncc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C1CCNCC1
Show InChI InChI=1S/C25H32ClN7O3S/c1-15(2)36-24-20(14-28-22(32-24)17-9-11-27-12-10-17)31-25-29-13-18(26)23(33-25)30-19-7-5-6-8-21(19)37(34,35)16(3)4/h5-8,13-17,27H,9-12H2,1-4H3,(H2,29,30,31,33)
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n/an/a 36n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436873
PNG
(CHEMBL2403847)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C2CCC2)n1
Show InChI InChI=1S/C29H36ClN5O3S/c1-18(2)38-26-16-22(20-11-13-31-14-12-20)19(3)15-25(26)34-29-32-17-23(30)28(35-29)33-24-9-4-5-10-27(24)39(36,37)21-7-6-8-21/h4-5,9-10,15-18,20-21,31H,6-8,11-14H2,1-3H3,(H2,32,33,34,35)
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n/an/a 38n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50538083
PNG
(CHEMBL4638292)
Show SMILES Nc1ncc(nc1C(=O)Nc1cnccc1N1CCC(CC1)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C22H22N6O3/c23-20-19(26-16(13-25-20)14-4-2-1-3-5-14)21(29)27-17-12-24-9-6-18(17)28-10-7-15(8-11-28)22(30)31/h1-6,9,12-13,15H,7-8,10-11H2,(H2,23,25)(H,27,29)(H,30,31)
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n/an/a 40n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GSK3beta (1 to 433 residues) expressed in mammalian expression system by Kinomescan method

J Med Chem 63: 2958-2973 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01624
BindingDB Entry DOI: 10.7270/Q2WQ079V
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436869
PNG
(CHEMBL2403846)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(C)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C29H39N5O3S/c1-18(2)37-26-16-23(22-11-13-30-14-12-22)20(5)15-25(26)33-29-31-17-21(6)28(34-29)32-24-9-7-8-10-27(24)38(35,36)19(3)4/h7-10,15-19,22,30H,11-14H2,1-6H3,(H2,31,32,33,34)
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n/an/a 41n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 41n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of TEL-fused ALK (unknown origin) by cell-based assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50538097
PNG
(CHEMBL4641839)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)C(=O)Nc1cc(ccn1)-c1cn(C2CCOCC2)c2cnccc12 |r|
Show InChI InChI=1S/C24H29N5O3/c1-16-13-28(14-17(2)32-16)24(30)27-23-11-18(3-8-26-23)21-15-29(19-5-9-31-10-6-19)22-12-25-7-4-20(21)22/h3-4,7-8,11-12,15-17,19H,5-6,9-10,13-14H2,1-2H3,(H,26,27,30)/t16-,17+
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n/an/a 43n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate ...

J Med Chem 63: 2958-2973 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01624
BindingDB Entry DOI: 10.7270/Q2WQ079V
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50538085
PNG
(CHEMBL4634969)
Show SMILES CC(C)Cn1cc(-c2ccncc2)c2ccncc12
Show InChI InChI=1S/C16H17N3/c1-12(2)10-19-11-15(13-3-6-17-7-4-13)14-5-8-18-9-16(14)19/h3-9,11-12H,10H2,1-2H3
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n/an/a 43n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate ...

J Med Chem 63: 2958-2973 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01624
BindingDB Entry DOI: 10.7270/Q2WQ079V
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))		BDBM482158
PNG
(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)
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n/an/a 44n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of TEL-fused insulin receptor (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436871
PNG
(CHEMBL2403837)
Show SMILES COCCN1CCC(CC1)c1cc(OC(C)C)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
Show InChI InChI=1S/C31H42ClN5O4S/c1-20(2)41-28-18-24(23-11-13-37(14-12-23)15-16-40-6)22(5)17-27(28)35-31-33-19-25(32)30(36-31)34-26-9-7-8-10-29(26)42(38,39)21(3)4/h7-10,17-21,23H,11-16H2,1-6H3,(H2,33,34,35,36)
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n/an/a 44n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436870
PNG
(CHEMBL2403829)
Show SMILES COCCN1CCC(CC1)c1cc(OC(C)C)c(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
Show InChI InChI=1S/C32H45N5O4S/c1-21(2)41-29-19-26(25-12-14-37(15-13-25)16-17-40-7)23(5)18-28(29)35-32-33-20-24(6)31(36-32)34-27-10-8-9-11-30(27)42(38,39)22(3)4/h8-11,18-22,25H,12-17H2,1-7H3,(H2,33,34,35,36)
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n/an/a 44n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436868
PNG
(CHEMBL2403830)
Show SMILES CC(C)Oc1cc(C2CCNC(=O)C2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H34ClN5O4S/c1-16(2)38-24-14-20(19-10-11-30-26(35)13-19)18(5)12-23(24)33-28-31-15-21(29)27(34-28)32-22-8-6-7-9-25(22)39(36,37)17(3)4/h6-9,12,14-17,19H,10-11,13H2,1-5H3,(H,30,35)(H2,31,32,33,34)
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n/an/a 48n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 60n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of FLT3 (unknown origin) after 60 mins

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436865
PNG
(CHEMBL2403828)
Show SMILES CC(C)Oc1cc(C2CCN(CCO)CC2)c(C)cc1Nc1ncc(C)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C31H43N5O4S/c1-20(2)40-28-18-25(24-11-13-36(14-12-24)15-16-37)22(5)17-27(28)34-31-32-19-23(6)30(35-31)33-26-9-7-8-10-29(26)41(38,39)21(3)4/h7-10,17-21,24,37H,11-16H2,1-6H3,(H2,32,33,34,35)
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n/an/a 64n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50375654
PNG
(CHEMBL99203 | US11633415, Compound 5-iodotubercidi...)
Show SMILES Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
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n/an/a 71n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of DYRK1A (unknown origin)

J Med Chem 63: 2958-2973 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01624
BindingDB Entry DOI: 10.7270/Q2WQ079V
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436867
PNG
(CHEMBL2403840)
Show SMILES CC(C)Oc1cc(C2CCN(CC(O)=O)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C30H38ClN5O5S/c1-18(2)41-26-15-22(21-10-12-36(13-11-21)17-28(37)38)20(5)14-25(26)34-30-32-16-23(31)29(35-30)33-24-8-6-7-9-27(24)42(39,40)19(3)4/h6-9,14-16,18-19,21H,10-13,17H2,1-5H3,(H,37,38)(H2,32,33,34,35)
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n/an/a 89n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50003407
PNG
(CHEMBL3234568)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)21-15-22(32-24(31-21)25(26,27)28)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
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n/an/a 90n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 in human PBMC assessed as inhibition of LPS-induced TNFalpha production preincubated for 30 mins followed by LPS stimulation...

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50003477
PNG
(CHEMBL3234569)
Show SMILES FC(F)(F)c1nc(cc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)N1CCNCC1 |r|
Show InChI InChI=1S/C24H28F3N7O/c25-24(26,27)23-31-20(33-12-9-29-10-13-33)14-21(32-23)34-11-1-2-19(16-34)22(35)30-8-7-17-3-5-18(15-28)6-4-17/h3-6,14,19,29H,1-2,7-13,16H2,(H,30,35)/t19-/m1/s1
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n/an/a<100n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50538083
PNG
(CHEMBL4638292)
Show SMILES Nc1ncc(nc1C(=O)Nc1cnccc1N1CCC(CC1)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C22H22N6O3/c23-20-19(26-16(13-25-20)14-4-2-1-3-5-14)21(29)27-17-12-24-9-6-18(17)28-10-7-15(8-11-28)22(30)31/h1-6,9,12-13,15H,7-8,10-11H2,(H2,23,25)(H,27,29)(H,30,31)
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n/an/a 100n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DYRK1A (129 to 509 residues) expressed in mammalian expression system by Kinomescan method

J Med Chem 63: 2958-2973 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01624
BindingDB Entry DOI: 10.7270/Q2WQ079V
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50538089
PNG
(CHEMBL4638460)
Show SMILES C(c1ccccc1)n1cc(-c2ccncc2)c2ccncc12
Show InChI InChI=1S/C19H15N3/c1-2-4-15(5-3-1)13-22-14-18(16-6-9-20-10-7-16)17-8-11-21-12-19(17)22/h1-12,14H,13H2
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n/an/a 106n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate ...

J Med Chem 63: 2958-2973 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01624
BindingDB Entry DOI: 10.7270/Q2WQ079V
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50538086
PNG
(CHEMBL4648945)
Show SMILES C(C1CC1)n1cc(-c2ccncc2)c2ccncc12
Show InChI InChI=1S/C16H15N3/c1-2-12(1)10-19-11-15(13-3-6-17-7-4-13)14-5-8-18-9-16(14)19/h3-9,11-12H,1-2,10H2
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n/an/a 109n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate ...

J Med Chem 63: 2958-2973 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01624
BindingDB Entry DOI: 10.7270/Q2WQ079V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50538092
PNG
(CHEMBL4648047)
Show SMILES O=C(Nc1cc(ccn1)-c1cn(-c2ccccc2)c2cnccc12)C1CC1
Show InChI InChI=1S/C22H18N4O/c27-22(15-6-7-15)25-21-12-16(8-11-24-21)19-14-26(17-4-2-1-3-5-17)20-13-23-10-9-18(19)20/h1-5,8-15H,6-7H2,(H,24,25,27)
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n/an/a 130n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in CHO cells incubated for 90 mins by microbeta scintillation counting method

J Med Chem 63: 2958-2973 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01624
BindingDB Entry DOI: 10.7270/Q2WQ079V
More data for this
Ligand-Target Pair
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