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PubMed code 21859094

Compile data set for download or QSAR
Found 61 hits of Enzyme Inhibition Constant Data   
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))
BDBM50353042
PNG
(CHEMBL1822521)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1)N1CCN(C[C@@H](C)O)CC1
Show InChI InChI=1S/C27H32N6O3/c1-19(34)18-31-12-14-32(15-13-31)20-8-10-23(26(16-20)36-3)29-27-28-17-21-9-11-24(33(21)30-27)22-6-4-5-7-25(22)35-2/h4-11,16-17,19,34H,12-15,18H2,1-3H3,(H,29,30)/t19-/m1/s1
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n/an/a 3.80n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50353041
PNG
(CHEMBL1822520)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1)N1CCN(C[C@H](C)O)CC1
Show InChI InChI=1S/C27H32N6O3/c1-19(34)18-31-12-14-32(15-13-31)20-8-10-23(26(16-20)36-3)29-27-28-17-21-9-11-24(33(21)30-27)22-6-4-5-7-25(22)35-2/h4-11,16-17,19,34H,12-15,18H2,1-3H3,(H,29,30)/t19-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50353048
PNG
(CHEMBL1822527)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C30H37N7O4S/c1-34(42(3,38)39)27-7-5-4-6-25(27)28-11-9-24-21-31-30(33-37(24)28)32-26-10-8-23(20-29(26)40-2)35-14-12-22(13-15-35)36-16-18-41-19-17-36/h4-11,20-22H,12-19H2,1-3H3,(H,32,33)
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n/an/a 7n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50353039
PNG
(CHEMBL1821735)
Show SMILES CN(c1ccccc1-c1ccc2cnc(Nc3ccc(cc3)N3CCN(C)CC3)nn12)S(C)(=O)=O
Show InChI InChI=1S/C25H29N7O2S/c1-29-14-16-31(17-15-29)20-10-8-19(9-11-20)27-25-26-18-21-12-13-24(32(21)28-25)22-6-4-5-7-23(22)30(2)35(3,33)34/h4-13,18H,14-17H2,1-3H3,(H,27,28)
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n/an/a 7n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50353044
PNG
(CHEMBL1822523)
Show SMILES COc1ccccc1-c1ccc2cnc(Nc3ccc(cc3OC)N3CCN(CC3)N3CCN(C)CC3)nn12
Show InChI InChI=1S/C29H36N8O2/c1-33-12-16-35(17-13-33)36-18-14-34(15-19-36)22-8-10-25(28(20-22)39-3)31-29-30-21-23-9-11-26(37(23)32-29)24-6-4-5-7-27(24)38-2/h4-11,20-21H,12-19H2,1-3H3,(H,31,32)
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n/an/a 8.80n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50353040
PNG
(CHEMBL1822519)
Show SMILES COc1ccccc1-c1ccc2cnc(Nc3ccc(cc3OC)N3CCN(C)CC3)nn12
Show InChI InChI=1S/C25H28N6O2/c1-29-12-14-30(15-13-29)18-8-10-21(24(16-18)33-3)27-25-26-17-19-9-11-22(31(19)28-25)20-6-4-5-7-23(20)32-2/h4-11,16-17H,12-15H2,1-3H3,(H,27,28)
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n/an/a 9n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50353045
PNG
(CHEMBL1822524)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C)CC1
Show InChI InChI=1S/C26H31N7O3S/c1-30-13-15-32(16-14-30)19-9-11-22(25(17-19)36-3)28-26-27-18-20-10-12-24(33(20)29-26)21-7-5-6-8-23(21)31(2)37(4,34)35/h5-12,17-18H,13-16H2,1-4H3,(H,28,29)
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n/an/a 9n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50353043
PNG
(CHEMBL1822522)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1)N1CCN(CC1)N1CCOCC1
Show InChI InChI=1S/C28H33N7O3/c1-36-26-6-4-3-5-23(26)25-10-8-22-20-29-28(31-35(22)25)30-24-9-7-21(19-27(24)37-2)32-11-13-33(14-12-32)34-15-17-38-18-16-34/h3-10,19-20H,11-18H2,1-2H3,(H,30,31)
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n/an/a 9n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50353046
PNG
(CHEMBL1822525)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C[C@H](C)O)CC1
Show InChI InChI=1S/C28H35N7O4S/c1-20(36)19-33-13-15-34(16-14-33)21-9-11-24(27(17-21)39-3)30-28-29-18-22-10-12-26(35(22)31-28)23-7-5-6-8-25(23)32(2)40(4,37)38/h5-12,17-18,20,36H,13-16,19H2,1-4H3,(H,30,31)/t20-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50353047
PNG
(CHEMBL1822526)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C[C@@H](C)O)CC1
Show InChI InChI=1S/C28H35N7O4S/c1-20(36)19-33-13-15-34(16-14-33)21-9-11-24(27(17-21)39-3)30-28-29-18-22-10-12-26(35(22)31-28)23-7-5-6-8-25(23)32(2)40(4,37)38/h5-12,17-18,20,36H,13-16,19H2,1-4H3,(H,30,31)/t20-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (human))
BDBM50353051
PNG
(CHEMBL1822514)
Show SMILES COCCN1CCc2ccc(Nc3ncc4ccc(-c5ccccc5)n4n3)cc2CC1
Show InChI InChI=1S/C25H27N5O/c1-31-16-15-29-13-11-19-7-8-22(17-21(19)12-14-29)27-25-26-18-23-9-10-24(30(23)28-25)20-5-3-2-4-6-20/h2-10,17-18H,11-16H2,1H3,(H,27,28)
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n/an/a 19n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IR


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50353052
PNG
(CHEMBL1822515)
Show SMILES COc1ccccc1-c1ccc2cnc(Nc3ccc(cc3)N3CCN(C)CC3)nn12
Show InChI InChI=1S/C24H26N6O/c1-28-13-15-29(16-14-28)19-9-7-18(8-10-19)26-24-25-17-20-11-12-22(30(20)27-24)21-5-3-4-6-23(21)31-2/h3-12,17H,13-16H2,1-2H3,(H,26,27)
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n/an/a 20n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (human))
BDBM50353056
PNG
(CHEMBL1822513)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3ccc(-c4ccccc4)n3n2)cc1
Show InChI InChI=1S/C23H24N6/c1-27-13-15-28(16-14-27)20-9-7-19(8-10-20)25-23-24-17-21-11-12-22(29(21)26-23)18-5-3-2-4-6-18/h2-12,17H,13-16H2,1H3,(H,25,26)
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n/an/a 35n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IR


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50353051
PNG
(CHEMBL1822514)
Show SMILES COCCN1CCc2ccc(Nc3ncc4ccc(-c5ccccc5)n4n3)cc2CC1
Show InChI InChI=1S/C25H27N5O/c1-31-16-15-29-13-11-19-7-8-22(17-21(19)12-14-29)27-25-26-18-23-9-10-24(30(23)28-25)20-5-3-2-4-6-20/h2-10,17-18H,11-16H2,1H3,(H,27,28)
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n/an/a 38n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50353056
PNG
(CHEMBL1822513)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3ccc(-c4ccccc4)n3n2)cc1
Show InChI InChI=1S/C23H24N6/c1-27-13-15-28(16-14-27)20-9-7-19(8-10-20)25-23-24-17-21-11-12-22(29(21)26-23)18-5-3-2-4-6-18/h2-12,17H,13-16H2,1H3,(H,25,26)
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n/an/a 48n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor/Nucleophosmin


(Homo sapiens (Human))
BDBM50353048
PNG
(CHEMBL1822527)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C30H37N7O4S/c1-34(42(3,38)39)27-7-5-4-6-25(27)28-11-9-24-21-31-30(33-37(24)28)32-26-10-8-23(20-29(26)40-2)35-14-12-22(13-15-35)36-16-18-41-19-17-36/h4-11,20-22H,12-19H2,1-3H3,(H,32,33)
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n/an/a 50n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor/Nucleophosmin


(Homo sapiens (Human))
BDBM50353046
PNG
(CHEMBL1822525)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C[C@H](C)O)CC1
Show InChI InChI=1S/C28H35N7O4S/c1-20(36)19-33-13-15-34(16-14-33)21-9-11-24(27(17-21)39-3)30-28-29-18-22-10-12-26(35(22)31-28)23-7-5-6-8-25(23)32(2)40(4,37)38/h5-12,17-18,20,36H,13-16,19H2,1-4H3,(H,30,31)/t20-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor/Nucleophosmin


(Homo sapiens (Human))
BDBM50353044
PNG
(CHEMBL1822523)
Show SMILES COc1ccccc1-c1ccc2cnc(Nc3ccc(cc3OC)N3CCN(CC3)N3CCN(C)CC3)nn12
Show InChI InChI=1S/C29H36N8O2/c1-33-12-16-35(17-13-33)36-18-14-34(15-19-36)22-8-10-25(28(20-22)39-3)31-29-30-21-23-9-11-26(37(23)32-29)24-6-4-5-7-27(24)38-2/h4-11,20-21H,12-19H2,1-3H3,(H,31,32)
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n/an/a 70n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor/Nucleophosmin


(Homo sapiens (Human))
BDBM50353047
PNG
(CHEMBL1822526)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C[C@@H](C)O)CC1
Show InChI InChI=1S/C28H35N7O4S/c1-20(36)19-33-13-15-34(16-14-33)21-9-11-24(27(17-21)39-3)30-28-29-18-22-10-12-26(35(22)31-28)23-7-5-6-8-25(23)32(2)40(4,37)38/h5-12,17-18,20,36H,13-16,19H2,1-4H3,(H,30,31)/t20-/m1/s1
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n/an/a 80n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor/Nucleophosmin


(Homo sapiens (Human))
BDBM50353042
PNG
(CHEMBL1822521)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1)N1CCN(C[C@@H](C)O)CC1
Show InChI InChI=1S/C27H32N6O3/c1-19(34)18-31-12-14-32(15-13-31)20-8-10-23(26(16-20)36-3)29-27-28-17-21-9-11-24(33(21)30-27)22-6-4-5-7-25(22)35-2/h4-11,16-17,19,34H,12-15,18H2,1-3H3,(H,29,30)/t19-/m1/s1
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n/an/a 80n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor/Nucleophosmin


(Homo sapiens (Human))
BDBM50353043
PNG
(CHEMBL1822522)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1)N1CCN(CC1)N1CCOCC1
Show InChI InChI=1S/C28H33N7O3/c1-36-26-6-4-3-5-23(26)25-10-8-22-20-29-28(31-35(22)25)30-24-9-7-21(19-27(24)37-2)32-11-13-33(14-12-32)34-15-17-38-18-16-34/h3-10,19-20H,11-18H2,1-2H3,(H,30,31)
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n/an/a 85n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor/Nucleophosmin


(Homo sapiens (Human))
BDBM50353040
PNG
(CHEMBL1822519)
Show SMILES COc1ccccc1-c1ccc2cnc(Nc3ccc(cc3OC)N3CCN(C)CC3)nn12
Show InChI InChI=1S/C25H28N6O2/c1-29-12-14-30(15-13-29)18-8-10-21(24(16-18)33-3)27-25-26-17-19-9-11-22(31(19)28-25)20-6-4-5-7-23(20)32-2/h4-11,16-17H,12-15H2,1-3H3,(H,27,28)
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n/an/a 100n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor/Nucleophosmin


(Homo sapiens (Human))
BDBM50353041
PNG
(CHEMBL1822520)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1)N1CCN(C[C@H](C)O)CC1
Show InChI InChI=1S/C27H32N6O3/c1-19(34)18-31-12-14-32(15-13-31)20-8-10-23(26(16-20)36-3)29-27-28-17-21-9-11-24(33(21)30-27)22-6-4-5-7-25(22)35-2/h4-11,16-17,19,34H,12-15,18H2,1-3H3,(H,29,30)/t19-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (human))
BDBM50353052
PNG
(CHEMBL1822515)
Show SMILES COc1ccccc1-c1ccc2cnc(Nc3ccc(cc3)N3CCN(C)CC3)nn12
Show InChI InChI=1S/C24H26N6O/c1-28-13-15-29(16-14-28)19-9-7-18(8-10-19)26-24-25-17-20-11-12-22(30(20)27-24)21-5-3-4-6-23(21)31-2/h3-12,17H,13-16H2,1-2H3,(H,26,27)
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n/an/a 123n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IR


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (human))
BDBM50353042
PNG
(CHEMBL1822521)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1)N1CCN(C[C@@H](C)O)CC1
Show InChI InChI=1S/C27H32N6O3/c1-19(34)18-31-12-14-32(15-13-31)20-8-10-23(26(16-20)36-3)29-27-28-17-21-9-11-24(33(21)30-27)22-6-4-5-7-25(22)35-2/h4-11,16-17,19,34H,12-15,18H2,1-3H3,(H,29,30)/t19-/m1/s1
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IR


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (human))
BDBM50353050
PNG
(CHEMBL1822512)
Show SMILES C1CN(CCO1)c1ccc(Nc2ncc3ccc(-c4ccccc4)n3n2)cc1
Show InChI InChI=1S/C22H21N5O/c1-2-4-17(5-3-1)21-11-10-20-16-23-22(25-27(20)21)24-18-6-8-19(9-7-18)26-12-14-28-15-13-26/h1-11,16H,12-15H2,(H,24,25)
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n/an/a 194n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IR


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor/Nucleophosmin


(Homo sapiens (Human))
BDBM50353045
PNG
(CHEMBL1822524)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C)CC1
Show InChI InChI=1S/C26H31N7O3S/c1-30-13-15-32(16-14-30)19-9-11-22(25(17-19)36-3)28-26-27-18-20-10-12-24(33(20)29-26)21-7-5-6-8-23(21)31(2)37(4,34)35/h5-12,17-18H,13-16H2,1-4H3,(H,28,29)
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n/an/a 200n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (human))
BDBM50353041
PNG
(CHEMBL1822520)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1)N1CCN(C[C@H](C)O)CC1
Show InChI InChI=1S/C27H32N6O3/c1-19(34)18-31-12-14-32(15-13-31)20-8-10-23(26(16-20)36-3)29-27-28-17-21-9-11-24(33(21)30-27)22-6-4-5-7-25(22)35-2/h4-11,16-17,19,34H,12-15,18H2,1-3H3,(H,29,30)/t19-/m0/s1
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IR


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50353049
PNG
(CHEMBL1822511)
Show SMILES COc1cc(Nc2ncc3ccc(-c4ccccc4)n3n2)cc(OC)c1OC
Show InChI InChI=1S/C21H20N4O3/c1-26-18-11-15(12-19(27-2)20(18)28-3)23-21-22-13-16-9-10-17(25(16)24-21)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,24)
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n/an/a 212n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50353055
PNG
(CHEMBL1822518)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3ccc(-c4ccccc4NS(C)(=O)=O)n3n2)cc1
Show InChI InChI=1S/C24H27N7O2S/c1-29-13-15-30(16-14-29)19-9-7-18(8-10-19)26-24-25-17-20-11-12-23(31(20)27-24)21-5-3-4-6-22(21)28-34(2,32)33/h3-12,17,28H,13-16H2,1-2H3,(H,26,27)
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (human))
BDBM50353044
PNG
(CHEMBL1822523)
Show SMILES COc1ccccc1-c1ccc2cnc(Nc3ccc(cc3OC)N3CCN(CC3)N3CCN(C)CC3)nn12
Show InChI InChI=1S/C29H36N8O2/c1-33-12-16-35(17-13-33)36-18-14-34(15-19-36)22-8-10-25(28(20-22)39-3)31-29-30-21-23-9-11-26(37(23)32-29)24-6-4-5-7-27(24)38-2/h4-11,20-21H,12-19H2,1-3H3,(H,31,32)
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IR


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (human))
BDBM50353049
PNG
(CHEMBL1822511)
Show SMILES COc1cc(Nc2ncc3ccc(-c4ccccc4)n3n2)cc(OC)c1OC
Show InChI InChI=1S/C21H20N4O3/c1-26-18-11-15(12-19(27-2)20(18)28-3)23-21-22-13-16-9-10-17(25(16)24-21)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,24)
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IR


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (human))
BDBM50353053
PNG
(CHEMBL1822516)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3ccc(-c4ccccc4C(N)=O)n3n2)cc1
Show InChI InChI=1S/C24H25N7O/c1-29-12-14-30(15-13-29)18-8-6-17(7-9-18)27-24-26-16-19-10-11-22(31(19)28-24)20-4-2-3-5-21(20)23(25)32/h2-11,16H,12-15H2,1H3,(H2,25,32)(H,27,28)
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n/an/a 326n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IR


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (human))
BDBM50353043
PNG
(CHEMBL1822522)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1)N1CCN(CC1)N1CCOCC1
Show InChI InChI=1S/C28H33N7O3/c1-36-26-6-4-3-5-23(26)25-10-8-22-20-29-28(31-35(22)25)30-24-9-7-21(19-27(24)37-2)32-11-13-33(14-12-32)34-15-17-38-18-16-34/h3-10,19-20H,11-18H2,1-2H3,(H,30,31)
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n/an/a 357n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IR


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (human))
BDBM50353039
PNG
(CHEMBL1821735)
Show SMILES CN(c1ccccc1-c1ccc2cnc(Nc3ccc(cc3)N3CCN(C)CC3)nn12)S(C)(=O)=O
Show InChI InChI=1S/C25H29N7O2S/c1-29-14-16-31(17-15-29)20-10-8-19(9-11-20)27-25-26-18-21-12-13-24(32(21)28-25)22-6-4-5-7-23(22)30(2)35(3,33)34/h4-13,18H,14-17H2,1-3H3,(H,27,28)
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n/an/a 366n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IR


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (human))
BDBM50353040
PNG
(CHEMBL1822519)
Show SMILES COc1ccccc1-c1ccc2cnc(Nc3ccc(cc3OC)N3CCN(C)CC3)nn12
Show InChI InChI=1S/C25H28N6O2/c1-29-12-14-30(15-13-29)18-8-10-21(24(16-18)33-3)27-25-26-17-19-9-11-22(31(19)28-25)20-6-4-5-7-23(20)32-2/h4-11,16-17H,12-15H2,1-3H3,(H,27,28)
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n/an/a 391n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IR


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50353053
PNG
(CHEMBL1822516)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3ccc(-c4ccccc4C(N)=O)n3n2)cc1
Show InChI InChI=1S/C24H25N7O/c1-29-12-14-30(15-13-29)18-8-6-17(7-9-18)27-24-26-16-19-10-11-22(31(19)28-24)20-4-2-3-5-21(20)23(25)32/h2-11,16H,12-15H2,1H3,(H2,25,32)(H,27,28)
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n/an/a 726n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (human))
BDBM50353048
PNG
(CHEMBL1822527)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C30H37N7O4S/c1-34(42(3,38)39)27-7-5-4-6-25(27)28-11-9-24-21-31-30(33-37(24)28)32-26-10-8-23(20-29(26)40-2)35-14-12-22(13-15-35)36-16-18-41-19-17-36/h4-11,20-22H,12-19H2,1-3H3,(H,32,33)
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IR


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50353054
PNG
(CHEMBL1822517)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3ccc(-c4ccccc4S(C)(=O)=O)n3n2)cc1
Show InChI InChI=1S/C24H26N6O2S/c1-28-13-15-29(16-14-28)19-9-7-18(8-10-19)26-24-25-17-20-11-12-22(30(20)27-24)21-5-3-4-6-23(21)33(2,31)32/h3-12,17H,13-16H2,1-2H3,(H,26,27)
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n/an/a 883n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (human))
BDBM50353045
PNG
(CHEMBL1822524)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C)CC1
Show InChI InChI=1S/C26H31N7O3S/c1-30-13-15-32(16-14-30)19-9-11-22(25(17-19)36-3)28-26-27-18-20-10-12-24(33(20)29-26)21-7-5-6-8-23(21)31(2)37(4,34)35/h5-12,17-18H,13-16H2,1-4H3,(H,28,29)
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n/an/a 934n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IR


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (human))
BDBM50353046
PNG
(CHEMBL1822525)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C[C@H](C)O)CC1
Show InChI InChI=1S/C28H35N7O4S/c1-20(36)19-33-13-15-34(16-14-33)21-9-11-24(27(17-21)39-3)30-28-29-18-22-10-12-26(35(22)31-28)23-7-5-6-8-25(23)32(2)40(4,37)38/h5-12,17-18,20,36H,13-16,19H2,1-4H3,(H,30,31)/t20-/m0/s1
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n/an/a 1.14E+3n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IR


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (human))
BDBM50353047
PNG
(CHEMBL1822526)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C[C@@H](C)O)CC1
Show InChI InChI=1S/C28H35N7O4S/c1-20(36)19-33-13-15-34(16-14-33)21-9-11-24(27(17-21)39-3)30-28-29-18-22-10-12-26(35(22)31-28)23-7-5-6-8-25(23)32(2)40(4,37)38/h5-12,17-18,20,36H,13-16,19H2,1-4H3,(H,30,31)/t20-/m1/s1
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n/an/a 1.17E+3n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IR


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (human))
BDBM50353055
PNG
(CHEMBL1822518)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3ccc(-c4ccccc4NS(C)(=O)=O)n3n2)cc1
Show InChI InChI=1S/C24H27N7O2S/c1-29-13-15-30(16-14-29)19-9-7-18(8-10-19)26-24-25-17-20-11-12-23(31(20)27-24)21-5-3-4-6-22(21)28-34(2,32)33/h3-12,17,28H,13-16H2,1-2H3,(H,26,27)
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n/an/a 1.87E+3n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IR


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (human))
BDBM50353054
PNG
(CHEMBL1822517)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3ccc(-c4ccccc4S(C)(=O)=O)n3n2)cc1
Show InChI InChI=1S/C24H26N6O2S/c1-28-13-15-29(16-14-28)19-9-7-18(8-10-19)26-24-25-17-20-11-12-22(30(20)27-24)21-5-3-4-6-23(21)33(2,31)32/h3-12,17H,13-16H2,1-2H3,(H,26,27)
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n/an/a>2.00E+3n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IR


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50353050
PNG
(CHEMBL1822512)
Show SMILES C1CN(CCO1)c1ccc(Nc2ncc3ccc(-c4ccccc4)n3n2)cc1
Show InChI InChI=1S/C22H21N5O/c1-2-4-17(5-3-1)21-11-10-20-16-23-22(25-27(20)21)24-18-6-8-19(9-7-18)26-12-14-28-15-13-26/h1-11,16H,12-15H2,(H,24,25)
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n/an/a>2.00E+3n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50353046
PNG
(CHEMBL1822525)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C[C@H](C)O)CC1
Show InChI InChI=1S/C28H35N7O4S/c1-20(36)19-33-13-15-34(16-14-33)21-9-11-24(27(17-21)39-3)30-28-29-18-22-10-12-26(35(22)31-28)23-7-5-6-8-25(23)32(2)40(4,37)38/h5-12,17-18,20,36H,13-16,19H2,1-4H3,(H,30,31)/t20-/m0/s1
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n/an/a 9.10E+3n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel by patch clamp assay


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50353052
PNG
(CHEMBL1822515)
Show SMILES COc1ccccc1-c1ccc2cnc(Nc3ccc(cc3)N3CCN(C)CC3)nn12
Show InChI InChI=1S/C24H26N6O/c1-28-13-15-29(16-14-28)19-9-7-18(8-10-19)26-24-25-17-20-11-12-22(30(20)27-24)21-5-3-4-6-23(21)31-2/h3-12,17H,13-16H2,1-2H3,(H,26,27)
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n/an/a 9.40E+3n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50353046
PNG
(CHEMBL1822525)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C[C@H](C)O)CC1
Show InChI InChI=1S/C28H35N7O4S/c1-20(36)19-33-13-15-34(16-14-33)21-9-11-24(27(17-21)39-3)30-28-29-18-22-10-12-26(35(22)31-28)23-7-5-6-8-25(23)32(2)40(4,37)38/h5-12,17-18,20,36H,13-16,19H2,1-4H3,(H,30,31)/t20-/m0/s1
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n/an/a>1.20E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50353046
PNG
(CHEMBL1822525)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C[C@H](C)O)CC1
Show InChI InChI=1S/C28H35N7O4S/c1-20(36)19-33-13-15-34(16-14-33)21-9-11-24(27(17-21)39-3)30-28-29-18-22-10-12-26(35(22)31-28)23-7-5-6-8-25(23)32(2)40(4,37)38/h5-12,17-18,20,36H,13-16,19H2,1-4H3,(H,30,31)/t20-/m0/s1
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50353046
PNG
(CHEMBL1822525)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C[C@H](C)O)CC1
Show InChI InChI=1S/C28H35N7O4S/c1-20(36)19-33-13-15-34(16-14-33)21-9-11-24(27(17-21)39-3)30-28-29-18-22-10-12-26(35(22)31-28)23-7-5-6-8-25(23)32(2)40(4,37)38/h5-12,17-18,20,36H,13-16,19H2,1-4H3,(H,30,31)/t20-/m0/s1
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50353046
PNG
(CHEMBL1822525)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C[C@H](C)O)CC1
Show InChI InChI=1S/C28H35N7O4S/c1-20(36)19-33-13-15-34(16-14-33)21-9-11-24(27(17-21)39-3)30-28-29-18-22-10-12-26(35(22)31-28)23-7-5-6-8-25(23)32(2)40(4,37)38/h5-12,17-18,20,36H,13-16,19H2,1-4H3,(H,30,31)/t20-/m0/s1
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n/an/a>1.20E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50353046
PNG
(CHEMBL1822525)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C[C@H](C)O)CC1
Show InChI InChI=1S/C28H35N7O4S/c1-20(36)19-33-13-15-34(16-14-33)21-9-11-24(27(17-21)39-3)30-28-29-18-22-10-12-26(35(22)31-28)23-7-5-6-8-25(23)32(2)40(4,37)38/h5-12,17-18,20,36H,13-16,19H2,1-4H3,(H,30,31)/t20-/m0/s1
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n/an/a>1.20E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50353039
PNG
(CHEMBL1821735)
Show SMILES CN(c1ccccc1-c1ccc2cnc(Nc3ccc(cc3)N3CCN(C)CC3)nn12)S(C)(=O)=O
Show InChI InChI=1S/C25H29N7O2S/c1-29-14-16-31(17-15-29)20-10-8-19(9-11-20)27-25-26-18-21-12-13-24(32(21)28-25)22-6-4-5-7-23(22)30(2)35(3,33)34/h4-13,18H,14-17H2,1-3H3,(H,27,28)
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n/an/a 1.46E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50353052
PNG
(CHEMBL1822515)
Show SMILES COc1ccccc1-c1ccc2cnc(Nc3ccc(cc3)N3CCN(C)CC3)nn12
Show InChI InChI=1S/C24H26N6O/c1-28-13-15-29(16-14-28)19-9-7-18(8-10-19)26-24-25-17-20-11-12-22(30(20)27-24)21-5-3-4-6-23(21)31-2/h3-12,17H,13-16H2,1-2H3,(H,26,27)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50353039
PNG
(CHEMBL1821735)
Show SMILES CN(c1ccccc1-c1ccc2cnc(Nc3ccc(cc3)N3CCN(C)CC3)nn12)S(C)(=O)=O
Show InChI InChI=1S/C25H29N7O2S/c1-29-14-16-31(17-15-29)20-10-8-19(9-11-20)27-25-26-18-21-12-13-24(32(21)28-25)22-6-4-5-7-23(22)30(2)35(3,33)34/h4-13,18H,14-17H2,1-3H3,(H,27,28)
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50353039
PNG
(CHEMBL1821735)
Show SMILES CN(c1ccccc1-c1ccc2cnc(Nc3ccc(cc3)N3CCN(C)CC3)nn12)S(C)(=O)=O
Show InChI InChI=1S/C25H29N7O2S/c1-29-14-16-31(17-15-29)20-10-8-19(9-11-20)27-25-26-18-21-12-13-24(32(21)28-25)22-6-4-5-7-23(22)30(2)35(3,33)34/h4-13,18H,14-17H2,1-3H3,(H,27,28)
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50353052
PNG
(CHEMBL1822515)
Show SMILES COc1ccccc1-c1ccc2cnc(Nc3ccc(cc3)N3CCN(C)CC3)nn12
Show InChI InChI=1S/C24H26N6O/c1-28-13-15-29(16-14-28)19-9-7-18(8-10-19)26-24-25-17-20-11-12-22(30(20)27-24)21-5-3-4-6-23(21)31-2/h3-12,17H,13-16H2,1-2H3,(H,26,27)
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50353039
PNG
(CHEMBL1821735)
Show SMILES CN(c1ccccc1-c1ccc2cnc(Nc3ccc(cc3)N3CCN(C)CC3)nn12)S(C)(=O)=O
Show InChI InChI=1S/C25H29N7O2S/c1-29-14-16-31(17-15-29)20-10-8-19(9-11-20)27-25-26-18-21-12-13-24(32(21)28-25)22-6-4-5-7-23(22)30(2)35(3,33)34/h4-13,18H,14-17H2,1-3H3,(H,27,28)
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50353039
PNG
(CHEMBL1821735)
Show SMILES CN(c1ccccc1-c1ccc2cnc(Nc3ccc(cc3)N3CCN(C)CC3)nn12)S(C)(=O)=O
Show InChI InChI=1S/C25H29N7O2S/c1-29-14-16-31(17-15-29)20-10-8-19(9-11-20)27-25-26-18-21-12-13-24(32(21)28-25)22-6-4-5-7-23(22)30(2)35(3,33)34/h4-13,18H,14-17H2,1-3H3,(H,27,28)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50353052
PNG
(CHEMBL1822515)
Show SMILES COc1ccccc1-c1ccc2cnc(Nc3ccc(cc3)N3CCN(C)CC3)nn12
Show InChI InChI=1S/C24H26N6O/c1-28-13-15-29(16-14-28)19-9-7-18(8-10-19)26-24-25-17-20-11-12-22(30(20)27-24)21-5-3-4-6-23(21)31-2/h3-12,17H,13-16H2,1-2H3,(H,26,27)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50353052
PNG
(CHEMBL1822515)
Show SMILES COc1ccccc1-c1ccc2cnc(Nc3ccc(cc3)N3CCN(C)CC3)nn12
Show InChI InChI=1S/C24H26N6O/c1-28-13-15-29(16-14-28)19-9-7-18(8-10-19)26-24-25-17-20-11-12-22(30(20)27-24)21-5-3-4-6-23(21)31-2/h3-12,17H,13-16H2,1-2H3,(H,26,27)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%