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Compile Data Set for Download or QSAR

Found 200 hits with Last Name = 'groessl' and Initial = 't'   
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)
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 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
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 I 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
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
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
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
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
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))
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))
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))
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
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)
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))
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
Insulin 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 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))
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=1/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
Tyrosine-protein kinase receptor 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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50196094
PNG
(CHEMBL3960167)
Show SMILES CN(C)C\C=C\C(=O)N1CCCC[C@H](C1)n1c(NC(=O)c2ccnc(C)c2)nc2cccc(C)c12
Show InChI InChI=1/C27H34N6O2/c1-19-9-7-11-23-25(19)33(27(29-23)30-26(35)21-13-14-28-20(2)17-21)22-10-5-6-16-32(18-22)24(34)12-8-15-31(3)4/h7-9,11-14,17,22H,5-6,10,15-16,18H2,1-4H3,(H,29,30,35)/b12-8+/t22-/s2
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n/an/a 68n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR phosphorylation in human HaCaT cells incubated for 3 hrs by ELISA method


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50196093
PNG
(CHEMBL3939913)
Show SMILES CN(C)C\C=C\C(=O)N1CCCC[C@H](C1)n1c(NC(=O)c2ccnc(c2)C(F)(F)F)nc2cccc(C)c12
Show InChI InChI=1/C27H31F3N6O2/c1-18-8-6-10-21-24(18)36(20-9-4-5-15-35(17-20)23(37)11-7-14-34(2)3)26(32-21)33-25(38)19-12-13-31-22(16-19)27(28,29)30/h6-8,10-13,16,20H,4-5,9,14-15,17H2,1-3H3,(H,32,33,38)/b11-7+/t20-/s2
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n/an/a 72n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR phosphorylation in human HaCaT cells incubated for 3 hrs by ELISA method


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50029668
PNG
(AZD-9291 | OSIMERTINIB | Osimertinib | US10085983,...)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
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n/an/a 74n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR phosphorylation in human HaCaT cells incubated for 3 hrs by ELISA method


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Proto-oncogene tyrosine-protein kinase ROS


(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 142n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of TEL-fused ROS (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
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
Show InChI InChI=1/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-/s2
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n/an/a 151n/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)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50160870
PNG
(CHEMBL3787344)
Show SMILES CN(C)C\C=C\C(=O)N1CCCC[C@H](C1)n1c(NC(=O)c2ccnc(C)c2)nc2cccc(Cl)c12
Show InChI InChI=1/C26H31ClN6O2/c1-18-16-19(12-13-28-18)25(35)30-26-29-22-10-6-9-21(27)24(22)33(26)20-8-4-5-15-32(17-20)23(34)11-7-14-31(2)3/h6-7,9-13,16,20H,4-5,8,14-15,17H2,1-3H3,(H,29,30,35)/b11-7+/t20-/s2
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n/an/a 161n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR phosphorylation in human HaCaT cells incubated for 3 hrs by ELISA method


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
Insulin 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 197n/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
Insulin 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 240n/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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50196095
PNG
(CHEMBL3972316)
Show SMILES Cc1cccc2nc(NC(=O)c3cccc(c3)C(F)(F)F)n([C@@H]3CCCCN(C3)C(=O)C=C)c12
Show InChI InChI=1/C25H25F3N4O2/c1-3-21(33)31-13-5-4-11-19(15-31)32-22-16(2)8-6-12-20(22)29-24(32)30-23(34)17-9-7-10-18(14-17)25(26,27)28/h3,6-10,12,14,19H,1,4-5,11,13,15H2,2H3,(H,29,30,34)/t19-/s2
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n/an/a 250n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR phosphorylation in human HaCaT cells incubated for 3 hrs by ELISA method


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436866
PNG
(CHEMBL2403838)
Show SMILES CC(C)Oc1cc(C2CCN(CC2)C2CCN(C)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C34H47ClN6O3S/c1-22(2)44-31-20-27(25-11-17-41(18-12-25)26-13-15-40(6)16-14-26)24(5)19-30(31)38-34-36-21-28(35)33(39-34)37-29-9-7-8-10-32(29)45(42,43)23(3)4/h7-10,19-23,25-26H,11-18H2,1-6H3,(H2,36,37,38,39)
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n/an/a 258n/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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM149404
PNG
(AVL-301 | CHEMBL3545308 | CNX-419 | CO-1686 | Roci...)
Show SMILES COc1cc(ccc1Nc1ncc(c(Nc2cccc(NC(=O)C=C)c2)n1)C(F)(F)F)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)
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n/an/a 262n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR phosphorylation in human HaCaT cells incubated for 3 hrs by ELISA method


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Insulin 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 282n/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))
BDBM50436872
PNG
(CHEMBL2403839)
Show SMILES CC(C)Oc1cc(C2CCN(CC(F)F)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C30H38ClF2N5O3S/c1-18(2)41-26-15-22(21-10-12-38(13-11-21)17-28(32)33)20(5)14-25(26)36-30-34-16-23(31)29(37-30)35-24-8-6-7-9-27(24)42(39,40)19(3)4/h6-9,14-16,18-19,21,28H,10-13,17H2,1-5H3,(H2,34,35,36,37)
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n/an/a 306n/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
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 320n/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
Insulin 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 327n/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
Insulin 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 339n/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
Insulin 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 345n/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
Insulin 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 349n/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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50196096
PNG
(CHEMBL3951434)
Show SMILES CN(C)C\C=C\C(=O)N1CCCC[C@H](C1)n1c(NC(=O)c2cccc(c2)C(F)(F)F)nc2cccc(C)c12
Show InChI InChI=1/C28H32F3N5O2/c1-19-9-6-13-23-25(19)36(22-12-4-5-16-35(18-22)24(37)14-8-15-34(2)3)27(32-23)33-26(38)20-10-7-11-21(17-20)28(29,30)31/h6-11,13-14,17,22H,4-5,12,15-16,18H2,1-3H3,(H,32,33,38)/b14-8+/t22-/s2
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n/an/a 351n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR phosphorylation in human HaCaT cells incubated for 3 hrs by ELISA method


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
Insulin 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 361n/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
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