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PubMed code 27915169

Compile data set for download or QSAR
Found 19 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))
BDBM291994
PNG
(US10100019, Example 64)
Show SMILES CNC(C)(C)c1cc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
Show InChI InChI=1S/C25H32ClN5O3S/c1-15(2)35(32,33)22-11-9-8-10-19(22)29-23-18(26)14-28-24(31-23)30-20-12-16(3)17(13-21(20)34-7)25(4,5)27-6/h8-15,27H,1-7H3,(H2,28,29,30,31)
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n/an/a 1.20n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay


Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM291988
PNG
(US10100019, Example 58)
Show SMILES COc1cc(CCN(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C25H32ClN5O3S/c1-16(2)35(32,33)23-10-8-7-9-20(23)28-24-19(26)15-27-25(30-24)29-21-13-17(3)18(11-12-31(4)5)14-22(21)34-6/h7-10,13-16H,11-12H2,1-6H3,(H2,27,28,29,30)
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n/an/a 1.40n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay


Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM291990
PNG
(US10100019, Example 60)
Show SMILES CNCC(C)(C)c1cc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
Show InChI InChI=1S/C26H34ClN5O3S/c1-16(2)36(33,34)23-11-9-8-10-20(23)30-24-19(27)14-29-25(32-24)31-21-12-17(3)18(13-22(21)35-7)26(4,5)15-28-6/h8-14,16,28H,15H2,1-7H3,(H2,29,30,31,32)
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n/an/a 1.5n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay


Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM291993
PNG
(US10100019, Example 63)
Show SMILES CNCCc1cc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
Show InChI InChI=1S/C24H30ClN5O3S/c1-15(2)34(31,32)22-9-7-6-8-19(22)28-23-18(25)14-27-24(30-23)29-20-12-16(3)17(10-11-26-4)13-21(20)33-5/h6-9,12-15,26H,10-11H2,1-5H3,(H2,27,28,29,30)
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n/an/a 1.5n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay


Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM291987
PNG
(US10100019, Example 57)
Show SMILES COc1cc(c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C(C)(C)N
Show InChI InChI=1S/C24H30ClN5O3S/c1-14(2)34(31,32)21-10-8-7-9-18(21)28-22-17(25)13-27-23(30-22)29-19-11-15(3)16(24(4,5)26)12-20(19)33-6/h7-14H,26H2,1-6H3,(H2,27,28,29,30)
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n/an/a 1.5n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay


Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM292001
PNG
(US10100019, Example 72)
Show SMILES CNCc1cc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
Show InChI InChI=1S/C23H28ClN5O3S/c1-14(2)33(30,31)21-9-7-6-8-18(21)27-22-17(24)13-26-23(29-22)28-19-10-15(3)16(12-25-4)11-20(19)32-5/h6-11,13-14,25H,12H2,1-5H3,(H2,26,27,28,29)
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n/an/a 1.70n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay


Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM291997
PNG
(US10100019, Example 68)
Show SMILES COc1cc(CN)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C22H26ClN5O3S/c1-13(2)32(29,30)20-8-6-5-7-17(20)26-21-16(23)12-25-22(28-21)27-18-9-14(3)15(11-24)10-19(18)31-4/h5-10,12-13H,11,24H2,1-4H3,(H2,25,26,27,28)
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n/an/a 1.90n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay


Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM291991
PNG
(US10100019, Example 61)
Show SMILES COc1cc(c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C(C)(C)NC=O
Show InChI InChI=1S/C25H30ClN5O4S/c1-15(2)36(33,34)22-10-8-7-9-19(22)29-23-18(26)13-27-24(31-23)30-20-11-16(3)17(12-21(20)35-6)25(4,5)28-14-32/h7-15H,1-6H3,(H,28,32)(H2,27,29,30,31)
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n/an/a 2.10n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay


Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM291995
PNG
(US10100019, Example 65)
Show SMILES COc1cc(c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C(C)(C)CN(C)C
Show InChI InChI=1S/C27H36ClN5O3S/c1-17(2)37(34,35)24-12-10-9-11-21(24)30-25-20(28)15-29-26(32-25)31-22-13-18(3)19(14-23(22)36-8)27(4,5)16-33(6)7/h9-15,17H,16H2,1-8H3,(H2,29,30,31,32)
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n/an/a 2.20n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay


Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM291985
PNG
(US10100019, Example 55)
Show SMILES COc1cc(CCN)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C23H28ClN5O3S/c1-14(2)33(30,31)21-8-6-5-7-18(21)27-22-17(24)13-26-23(29-22)28-19-11-15(3)16(9-10-25)12-20(19)32-4/h5-8,11-14H,9-10,25H2,1-4H3,(H2,26,27,28,29)
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n/an/a 2.70n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay


Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM291996
PNG
(US10100019, Example 66)
Show SMILES COc1cc(c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C(C)(C)N(C)C
Show InChI InChI=1S/C26H34ClN5O3S/c1-16(2)36(33,34)23-12-10-9-11-20(23)29-24-19(27)15-28-25(31-24)30-21-13-17(3)18(14-22(21)35-8)26(4,5)32(6)7/h9-16H,1-8H3,(H2,28,29,30,31)
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n/an/a 2.80n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay


Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM291999
PNG
(US10100019, Example 70)
Show SMILES COc1cc(CN(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C24H30ClN5O3S/c1-15(2)34(31,32)22-10-8-7-9-19(22)27-23-18(25)13-26-24(29-23)28-20-11-16(3)17(14-30(4)5)12-21(20)33-6/h7-13,15H,14H2,1-6H3,(H2,26,27,28,29)
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n/an/a 3.40n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay


Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM291992
PNG
(US10100019, Example 62)
Show SMILES COc1cc(CCNC=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C24H28ClN5O4S/c1-15(2)35(32,33)22-8-6-5-7-19(22)28-23-18(25)13-27-24(30-23)29-20-11-16(3)17(9-10-26-14-31)12-21(20)34-4/h5-8,11-15H,9-10H2,1-4H3,(H,26,31)(H2,27,28,29,30)
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n/an/a 4n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay


Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM292000
PNG
(US10100019, Example 71)
Show SMILES COc1cc(CNC=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C23H26ClN5O4S/c1-14(2)34(31,32)21-8-6-5-7-18(21)27-22-17(24)12-26-23(29-22)28-19-9-15(3)16(11-25-13-30)10-20(19)33-4/h5-10,12-14H,11H2,1-4H3,(H,25,30)(H2,26,27,28,29)
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n/an/a 4.70n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay


Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM291986
PNG
(US10100019, Example 56)
Show SMILES COc1cc(c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C(C)(C)CN
Show InChI InChI=1S/C25H32ClN5O3S/c1-15(2)35(32,33)22-10-8-7-9-19(22)29-23-18(26)13-28-24(31-23)30-20-11-16(3)17(12-21(20)34-6)25(4,5)14-27/h7-13,15H,14,27H2,1-6H3,(H2,28,29,30,31)
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n/an/a 4.90n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay


Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM291989
PNG
(US10100019, Example 59)
Show SMILES COc1cc(c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C(C)(C)CNC=O
Show InChI InChI=1S/C26H32ClN5O4S/c1-16(2)37(34,35)23-10-8-7-9-20(23)30-24-19(27)13-29-25(32-24)31-21-11-17(3)18(12-22(21)36-6)26(4,5)14-28-15-33/h7-13,15-16H,14H2,1-6H3,(H,28,33)(H2,29,30,31,32)
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n/an/a 7.80n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay


Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
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 14n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay


Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM291983
PNG
(US10100019, Example 53)
Show SMILES COc1cc(CC#N)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C23H24ClN5O3S/c1-14(2)33(30,31)21-8-6-5-7-18(21)27-22-17(24)13-26-23(29-22)28-19-11-15(3)16(9-10-25)12-20(19)32-4/h5-8,11-14H,9H2,1-4H3,(H2,26,27,28,29)
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n/an/a 21n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay


Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM291984
PNG
(US10100019, Example 54)
Show SMILES COc1cc(c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C(C)(C)C#N
Show InChI InChI=1S/C25H28ClN5O3S/c1-15(2)35(32,33)22-10-8-7-9-19(22)29-23-18(26)13-28-24(31-23)30-20-11-16(3)17(12-21(20)34-6)25(4,5)14-27/h7-13,15H,1-6H3,(H2,28,29,30,31)
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n/an/a 200n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay


Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%