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Compile Data Set for Download or QSAR

Found 805 hits with Last Name = 'emkey' and Initial = 'r'   
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
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor


J Med Chem 51: 5019-34 (2008)


Article DOI: 10.1021/jm800463f
BindingDB Entry DOI: 10.7270/Q2W096VS
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50272598
PNG
(6-Methoxy-5-(2-morpholin-4-yl-ethyl)-2-(1,3,3-trim...)
Show SMILES COc1cccc2c1n(CCN1CCOCC1)c1ccn([C@H]3[C@@]4(C)CC[C@H](C4)C3(C)C)c(=O)c21 |r|
Show InChI InChI=1S/C28H37N3O3/c1-27(2)19-8-10-28(3,18-19)26(27)31-11-9-21-23(25(31)32)20-6-5-7-22(33-4)24(20)30(21)13-12-29-14-16-34-17-15-29/h5-7,9,11,19,26H,8,10,12-18H2,1-4H3/t19-,26-,28+/m1/s1
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1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor


J Med Chem 51: 5019-34 (2008)


Article DOI: 10.1021/jm800463f
BindingDB Entry DOI: 10.7270/Q2W096VS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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1.90n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor


J Med Chem 51: 5019-34 (2008)


Article DOI: 10.1021/jm800463f
BindingDB Entry DOI: 10.7270/Q2W096VS
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50272567
PNG
(1-(4-fluorobenzyl)-N-cyclohexyl-7-methyl-4-oxo-1,4...)
Show SMILES Cc1ccc2c(n1)n(Cc1ccc(F)cc1)cc(C(=O)NC1CCCCC1)c2=O
Show InChI InChI=1S/C23H24FN3O2/c1-15-7-12-19-21(28)20(23(29)26-18-5-3-2-4-6-18)14-27(22(19)25-15)13-16-8-10-17(24)11-9-16/h7-12,14,18H,2-6,13H2,1H3,(H,26,29)
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5.5n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor


J Med Chem 51: 5019-34 (2008)


Article DOI: 10.1021/jm800463f
BindingDB Entry DOI: 10.7270/Q2W096VS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50272567
PNG
(1-(4-fluorobenzyl)-N-cyclohexyl-7-methyl-4-oxo-1,4...)
Show SMILES Cc1ccc2c(n1)n(Cc1ccc(F)cc1)cc(C(=O)NC1CCCCC1)c2=O
Show InChI InChI=1S/C23H24FN3O2/c1-15-7-12-19-21(28)20(23(29)26-18-5-3-2-4-6-18)14-27(22(19)25-15)13-16-8-10-17(24)11-9-16/h7-12,14,18H,2-6,13H2,1H3,(H,26,29)
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15n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor


J Med Chem 51: 5019-34 (2008)


Article DOI: 10.1021/jm800463f
BindingDB Entry DOI: 10.7270/Q2W096VS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50272598
PNG
(6-Methoxy-5-(2-morpholin-4-yl-ethyl)-2-(1,3,3-trim...)
Show SMILES COc1cccc2c1n(CCN1CCOCC1)c1ccn([C@H]3[C@@]4(C)CC[C@H](C4)C3(C)C)c(=O)c21 |r|
Show InChI InChI=1S/C28H37N3O3/c1-27(2)19-8-10-28(3,18-19)26(27)31-11-9-21-23(25(31)32)20-6-5-7-22(33-4)24(20)30(21)13-12-29-14-16-34-17-15-29/h5-7,9,11,19,26H,8,10,12-18H2,1-4H3/t19-,26-,28+/m1/s1
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16.4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor


J Med Chem 51: 5019-34 (2008)


Article DOI: 10.1021/jm800463f
BindingDB Entry DOI: 10.7270/Q2W096VS
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50207400
PNG
(CHEMBL3899832)
Show SMILES CC(=O)c1ccc(OCc2ccc(Oc3cc(ccn3)-c3nn[nH]n3)cc2)c(C)c1O
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>1.79E+6n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO cells after 120 mins by scintillation counting method


Bioorg Med Chem Lett 27: 323-328 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.049
BindingDB Entry DOI: 10.7270/Q2DN471R
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50207400
PNG
(CHEMBL3899832)
Show SMILES CC(=O)c1ccc(OCc2ccc(Oc3cc(ccn3)-c3nn[nH]n3)cc2)c(C)c1O
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>2.40E+6n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Activity at human 5HT1D receptor


Bioorg Med Chem Lett 27: 323-328 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.049
BindingDB Entry DOI: 10.7270/Q2DN471R
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50207400
PNG
(CHEMBL3899832)
Show SMILES CC(=O)c1ccc(OCc2ccc(Oc3cc(ccn3)-c3nn[nH]n3)cc2)c(C)c1O
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>2.97E+6n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Activity at human 5HT1F receptor


Bioorg Med Chem Lett 27: 323-328 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.049
BindingDB Entry DOI: 10.7270/Q2DN471R
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50207400
PNG
(CHEMBL3899832)
Show SMILES CC(=O)c1ccc(OCc2ccc(Oc3cc(ccn3)-c3nn[nH]n3)cc2)c(C)c1O
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>3.02E+6n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Activity at human 5HT1A receptor


Bioorg Med Chem Lett 27: 323-328 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.049
BindingDB Entry DOI: 10.7270/Q2DN471R
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50207400
PNG
(CHEMBL3899832)
Show SMILES CC(=O)c1ccc(OCc2ccc(Oc3cc(ccn3)-c3nn[nH]n3)cc2)c(C)c1O
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>3.30E+6n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Activity at human 5T2B receptor


Bioorg Med Chem Lett 27: 323-328 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.049
BindingDB Entry DOI: 10.7270/Q2DN471R
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50207400
PNG
(CHEMBL3899832)
Show SMILES CC(=O)c1ccc(OCc2ccc(Oc3cc(ccn3)-c3nn[nH]n3)cc2)c(C)c1O
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>3.58E+6n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Activity at human 5HT1B receptor


Bioorg Med Chem Lett 27: 323-328 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.049
BindingDB Entry DOI: 10.7270/Q2DN471R
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM50207400
PNG
(CHEMBL3899832)
Show SMILES CC(=O)c1ccc(OCc2ccc(Oc3cc(ccn3)-c3nn[nH]n3)cc2)c(C)c1O
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>3.98E+6n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT7 receptor expressed in CHO cells after 120 mins by scintillation counting method


Bioorg Med Chem Lett 27: 323-328 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.049
BindingDB Entry DOI: 10.7270/Q2DN471R
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50207400
PNG
(CHEMBL3899832)
Show SMILES CC(=O)c1ccc(OCc2ccc(Oc3cc(ccn3)-c3nn[nH]n3)cc2)c(C)c1O
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>5.37E+6n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Activity at human 5HT1E receptor


Bioorg Med Chem Lett 27: 323-328 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.049
BindingDB Entry DOI: 10.7270/Q2DN471R
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50207400
PNG
(CHEMBL3899832)
Show SMILES CC(=O)c1ccc(OCc2ccc(Oc3cc(ccn3)-c3nn[nH]n3)cc2)c(C)c1O
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>6.31E+6n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of human recombinant 5HT4E receptor expressed in CHO cells after 60 mins by scintillation counting method


Bioorg Med Chem Lett 27: 323-328 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.049
BindingDB Entry DOI: 10.7270/Q2DN471R
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50207400
PNG
(CHEMBL3899832)
Show SMILES CC(=O)c1ccc(OCc2ccc(Oc3cc(ccn3)-c3nn[nH]n3)cc2)c(C)c1O
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>6.90E+6n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of human 5HT5A receptor expressed in HEK293 cells after 120 mins by scintillation counting method


Bioorg Med Chem Lett 27: 323-328 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.049
BindingDB Entry DOI: 10.7270/Q2DN471R
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50207400
PNG
(CHEMBL3899832)
Show SMILES CC(=O)c1ccc(OCc2ccc(Oc3cc(ccn3)-c3nn[nH]n3)cc2)c(C)c1O
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>7.47E+6n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Activity at human 5HT2A receptor


Bioorg Med Chem Lett 27: 323-328 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.049
BindingDB Entry DOI: 10.7270/Q2DN471R
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50207400
PNG
(CHEMBL3899832)
Show SMILES CC(=O)c1ccc(OCc2ccc(Oc3cc(ccn3)-c3nn[nH]n3)cc2)c(C)c1O
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>7.87E+6n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Activity at human 5T2C receptor


Bioorg Med Chem Lett 27: 323-328 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.049
BindingDB Entry DOI: 10.7270/Q2DN471R
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal GST-tagged JAK3 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FR...


J Med Chem 54: 8440-50 (2011)


Article DOI: 10.1021/jm200911r
BindingDB Entry DOI: 10.7270/Q22N52PG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396274
PNG
(CHEMBL2172314)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(F)c2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(20.43,-12.62,;18.92,-12.3,;18.44,-10.84,;17.89,-13.45,;16.39,-13.13,;15.36,-14.28,;15.91,-11.67,;14.4,-11.35,;13.92,-9.89,;14.96,-8.75,;16.46,-9.05,;16.94,-10.52,;14.47,-7.29,;15.38,-6.03,;16.91,-6.02,;17.68,-4.68,;16.9,-3.35,;19.21,-4.67,;19.97,-3.33,;21.51,-3.32,;22.29,-4.65,;21.53,-5.99,;22.3,-7.32,;19.99,-6,;14.46,-4.78,;12.98,-5.26,;11.65,-4.5,;10.32,-5.27,;10.32,-6.81,;8.99,-7.58,;7.65,-6.81,;7.66,-5.27,;6.34,-4.5,;5,-5.27,;4.99,-6.81,;6.33,-7.59,;3.66,-4.49,;2.88,-3.15,;4.43,-3.14,;2.33,-5.25,;11.65,-7.59,;12.99,-6.81,)|
Show InChI InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)23-9-11-27(12-10-23)39-29-18-22(20-38-16-14-25(15-17-38)33(3,4)42)8-13-28(29)36-32(39)37-31(41)24-6-5-7-26(34)19-24/h5-8,13,18-19,21,23,25,27,42H,9-12,14-17,20H2,1-4H3,(H,35,40)(H,36,37,41)/t23-,27+
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n/an/a 1n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396260
PNG
(CHEMBL2172324)
Show SMILES CCOC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccccc2)nc2ccc(CN3CCCCC3)cc12 |r,wU:8.11,5.4,(52,-15.71,;50.49,-15.39,;50.01,-13.93,;48.51,-13.61,;47.48,-14.76,;48.03,-12.15,;46.52,-11.83,;46.04,-10.37,;47.07,-9.22,;48.58,-9.53,;49.06,-11,;46.59,-7.76,;47.49,-6.5,;49.03,-6.49,;49.8,-5.15,;49.02,-3.83,;51.34,-5.15,;52.11,-6.47,;53.65,-6.47,;54.41,-5.13,;53.63,-3.79,;52.09,-3.81,;46.58,-5.25,;45.1,-5.74,;43.77,-4.98,;42.44,-5.75,;42.44,-7.29,;41.1,-8.06,;39.77,-7.29,;39.77,-5.75,;38.44,-4.98,;37.11,-5.74,;37.1,-7.28,;38.43,-8.06,;43.77,-8.06,;45.11,-7.29,)|
Show InChI InChI=1S/C29H36N4O3/c1-2-36-28(35)23-12-14-24(15-13-23)33-26-19-21(20-32-17-7-4-8-18-32)11-16-25(26)30-29(33)31-27(34)22-9-5-3-6-10-22/h3,5-6,9-11,16,19,23-24H,2,4,7-8,12-15,17-18,20H2,1H3,(H,30,31,34)/t23-,24+
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n/an/a 1n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396268
PNG
(CHEMBL2172321)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(c2)C#N)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(47,-56.52,;45.5,-56.2,;45.02,-54.74,;44.47,-57.34,;42.96,-57.03,;41.94,-58.17,;42.49,-55.56,;40.98,-55.25,;40.5,-53.79,;41.53,-52.64,;43.03,-52.95,;43.51,-54.42,;41.05,-51.18,;41.95,-49.92,;43.49,-49.91,;44.25,-48.58,;43.48,-47.25,;45.79,-48.56,;46.57,-49.89,;48.1,-49.89,;48.87,-48.55,;48.08,-47.21,;46.55,-47.23,;48.83,-45.88,;49.59,-44.54,;41.03,-48.67,;39.56,-49.16,;38.23,-48.4,;36.9,-49.17,;36.9,-50.71,;35.56,-51.48,;34.23,-50.71,;34.24,-49.17,;32.91,-48.4,;31.57,-49.16,;31.57,-50.7,;32.9,-51.48,;30.24,-48.38,;29.46,-47.05,;31.01,-47.04,;28.91,-49.15,;38.23,-51.48,;39.57,-50.71,)|
Show InChI InChI=1S/C34H44N6O3/c1-22(2)36-31(41)25-9-11-28(12-10-25)40-30-19-24(21-39-16-14-27(15-17-39)34(3,4)43)8-13-29(30)37-33(40)38-32(42)26-7-5-6-23(18-26)20-35/h5-8,13,18-19,22,25,27-28,43H,9-12,14-17,21H2,1-4H3,(H,36,41)(H,37,38,42)/t25-,28+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396263
PNG
(CHEMBL2172315)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cc(F)cc(F)c2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(45.25,-13.26,;43.74,-12.95,;43.27,-11.48,;42.72,-14.09,;41.21,-13.77,;40.18,-14.92,;40.73,-12.31,;39.23,-11.99,;38.75,-10.54,;39.78,-9.39,;41.28,-9.69,;41.76,-11.16,;39.29,-7.93,;40.2,-6.67,;41.74,-6.66,;42.5,-5.32,;41.72,-4,;44.04,-5.31,;44.81,-6.64,;46.35,-6.63,;47.13,-7.96,;47.11,-5.3,;46.33,-3.96,;47.08,-2.62,;44.79,-3.98,;39.28,-5.42,;37.81,-5.91,;36.47,-5.15,;35.14,-5.92,;35.14,-7.46,;33.81,-8.23,;32.48,-7.46,;32.49,-5.92,;31.16,-5.15,;29.82,-5.91,;29.82,-7.45,;31.15,-8.23,;28.48,-5.13,;27.71,-3.79,;29.25,-3.79,;27.16,-5.9,;36.48,-8.23,;37.82,-7.46,)|
Show InChI InChI=1S/C33H43F2N5O3/c1-20(2)36-30(41)22-6-8-27(9-7-22)40-29-15-21(19-39-13-11-24(12-14-39)33(3,4)43)5-10-28(29)37-32(40)38-31(42)23-16-25(34)18-26(35)17-23/h5,10,15-18,20,22,24,27,43H,6-9,11-14,19H2,1-4H3,(H,36,41)(H,37,38,42)/t22-,27+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396264
PNG
(CHEMBL2172304)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(C#N)c(F)c2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(47.28,-30.24,;45.77,-29.92,;45.3,-28.46,;44.75,-31.07,;43.24,-30.75,;42.21,-31.9,;42.76,-29.29,;41.25,-28.97,;40.78,-27.52,;41.81,-26.37,;43.31,-26.67,;43.79,-28.14,;41.32,-24.91,;42.23,-23.65,;43.77,-23.64,;44.53,-22.3,;43.75,-20.97,;46.06,-22.29,;46.84,-23.62,;48.38,-23.61,;49.14,-22.27,;50.68,-22.26,;52.22,-22.25,;48.36,-20.94,;49.11,-19.6,;46.82,-20.96,;41.31,-22.4,;39.84,-22.89,;38.5,-22.12,;37.17,-22.9,;37.17,-24.44,;35.84,-25.21,;34.51,-24.44,;34.51,-22.9,;33.19,-22.13,;31.85,-22.89,;31.85,-24.43,;33.18,-25.21,;30.51,-22.11,;29.74,-20.77,;31.28,-20.77,;29.18,-22.88,;38.51,-25.21,;39.85,-24.44,)|
Show InChI InChI=1S/C34H43FN6O3/c1-21(2)37-31(42)23-8-10-27(11-9-23)41-30-17-22(20-40-15-13-26(14-16-40)34(3,4)44)5-12-29(30)38-33(41)39-32(43)24-6-7-25(19-36)28(35)18-24/h5-7,12,17-18,21,23,26-27,44H,8-11,13-16,20H2,1-4H3,(H,37,42)(H,38,39,43)/t23-,27+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396243
PNG
(CHEMBL2172308)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(21.34,-25.87,;19.83,-25.56,;19.35,-24.09,;18.81,-26.7,;17.3,-26.39,;16.27,-27.53,;16.82,-24.92,;15.31,-24.6,;14.83,-23.15,;15.87,-22,;17.37,-22.31,;17.85,-23.77,;15.38,-20.54,;16.29,-19.28,;17.83,-19.27,;18.59,-17.94,;17.81,-16.61,;20.13,-17.93,;20.9,-19.25,;22.44,-19.25,;23.2,-17.91,;24.74,-17.9,;22.42,-16.57,;20.88,-16.59,;15.37,-18.03,;13.9,-18.52,;12.56,-17.76,;11.23,-18.53,;11.23,-20.07,;9.9,-20.84,;8.56,-20.07,;8.56,-18.53,;7.24,-17.76,;5.9,-18.52,;5.9,-20.06,;7.23,-20.84,;4.56,-17.74,;3.79,-16.41,;5.33,-16.4,;3.23,-18.51,;12.56,-20.84,;13.9,-20.07,)|
Show InChI InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396273
PNG
(CHEMBL2172316)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccncc2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(20.65,-27.95,;19.15,-27.63,;18.67,-26.17,;18.12,-28.78,;16.61,-28.46,;15.59,-29.61,;16.13,-27,;14.63,-26.68,;14.15,-25.22,;15.18,-24.08,;16.68,-24.38,;17.16,-25.85,;14.7,-22.62,;15.6,-21.36,;17.14,-21.35,;17.9,-20.01,;17.12,-18.68,;19.44,-20,;20.22,-21.33,;21.75,-21.32,;22.52,-19.98,;21.73,-18.65,;20.2,-18.66,;14.68,-20.11,;13.21,-20.6,;11.88,-19.83,;10.55,-20.6,;10.55,-22.15,;9.21,-22.91,;7.88,-22.14,;7.89,-20.61,;6.56,-19.83,;5.22,-20.6,;5.22,-22.14,;6.55,-22.92,;3.89,-19.82,;3.11,-18.48,;4.66,-18.48,;2.56,-20.58,;11.88,-22.92,;13.22,-22.15,)|
Show InChI InChI=1S/C32H44N6O3/c1-21(2)34-29(39)23-6-8-26(9-7-23)38-28-19-22(20-37-17-13-25(14-18-37)32(3,4)41)5-10-27(28)35-31(38)36-30(40)24-11-15-33-16-12-24/h5,10-12,15-16,19,21,23,25-26,41H,6-9,13-14,17-18,20H2,1-4H3,(H,34,39)(H,35,36,40)/t23-,26+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396272
PNG
(CHEMBL2172317)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(cc2)C#N)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(45.43,-29.21,;43.93,-28.89,;43.45,-27.43,;42.9,-30.04,;41.39,-29.72,;40.37,-30.87,;40.91,-28.26,;39.41,-27.94,;38.93,-26.48,;39.96,-25.34,;41.46,-25.64,;41.94,-27.11,;39.48,-23.88,;40.38,-22.62,;41.92,-22.61,;42.68,-21.27,;41.9,-19.94,;44.22,-21.26,;45,-22.59,;46.53,-22.58,;47.3,-21.24,;46.51,-19.91,;44.98,-19.92,;48.83,-21.23,;50.37,-21.21,;39.46,-21.37,;37.99,-21.86,;36.65,-21.09,;35.33,-21.86,;35.32,-23.41,;33.99,-24.18,;32.66,-23.4,;32.67,-21.87,;31.34,-21.1,;30,-21.86,;30,-23.4,;31.33,-24.18,;28.67,-21.08,;27.89,-19.74,;29.44,-19.74,;27.34,-21.85,;36.66,-24.18,;38,-23.41,)|
Show InChI InChI=1S/C34H44N6O3/c1-22(2)36-31(41)26-10-12-28(13-11-26)40-30-19-24(21-39-17-15-27(16-18-39)34(3,4)43)7-14-29(30)37-33(40)38-32(42)25-8-5-23(20-35)6-9-25/h5-9,14,19,22,26-28,43H,10-13,15-18,21H2,1-4H3,(H,36,41)(H,37,38,42)/t26-,28+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396240
PNG
(CHEMBL2172311)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CNCC(C)(C)O)cc12 |r,wU:9.12,6.5,(47.16,-41.31,;45.65,-40.99,;45.17,-39.52,;44.62,-42.13,;43.12,-41.82,;42.09,-42.96,;42.64,-40.35,;41.13,-40.03,;40.65,-38.58,;41.68,-37.43,;43.19,-37.74,;43.67,-39.2,;41.2,-35.97,;42.1,-34.71,;43.64,-34.7,;44.41,-33.36,;43.63,-32.03,;45.95,-33.35,;46.72,-34.68,;48.26,-34.67,;49.02,-33.33,;50.56,-33.32,;48.24,-32,;46.7,-32.02,;41.19,-33.46,;39.71,-33.95,;38.38,-33.19,;37.05,-33.96,;37.05,-35.5,;35.71,-36.27,;34.38,-35.5,;33.05,-36.27,;31.71,-35.5,;30.93,-34.16,;32.48,-34.15,;30.38,-36.27,;38.38,-36.27,;39.72,-35.5,)|
Show InChI InChI=1S/C29H38FN5O3/c1-18(2)32-26(36)21-8-12-23(13-9-21)35-25-15-19(16-31-17-29(3,4)38)5-14-24(25)33-28(35)34-27(37)20-6-10-22(30)11-7-20/h5-7,10-11,14-15,18,21,23,31,38H,8-9,12-13,16-17H2,1-4H3,(H,32,36)(H,33,34,37)/t21-,23+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50361821
PNG
(CHEMBL1938654)
Show SMILES CNC(=O)c1cnc(N)c2cc(sc12)-c1ccc(cc1)S(=O)(=O)NC(C)(C)C
Show InChI InChI=1S/C19H22N4O3S2/c1-19(2,3)23-28(25,26)12-7-5-11(6-8-12)15-9-13-16(27-15)14(18(24)21-4)10-22-17(13)20/h5-10,23H,1-4H3,(H2,20,22)(H,21,24)
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal GST-tagged JAK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FR...


J Med Chem 54: 8440-50 (2011)


Article DOI: 10.1021/jm200911r
BindingDB Entry DOI: 10.7270/Q22N52PG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396248
PNG
(CHEMBL2172335)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCC(CN)CC3)cc12 |r,wU:9.12,6.5,(45.43,-40.21,;43.92,-39.89,;43.44,-38.43,;42.89,-41.04,;41.38,-40.72,;40.36,-41.87,;40.9,-39.26,;39.4,-38.94,;38.92,-37.48,;39.95,-36.34,;41.45,-36.64,;41.93,-38.11,;39.47,-34.87,;40.37,-33.61,;41.91,-33.61,;42.67,-32.27,;41.89,-30.94,;44.21,-32.26,;44.99,-33.59,;46.52,-33.58,;47.29,-32.24,;48.83,-32.23,;46.5,-30.91,;44.97,-30.92,;39.45,-32.37,;37.98,-32.85,;36.64,-32.09,;35.31,-32.86,;35.31,-34.4,;33.98,-35.17,;32.65,-34.4,;32.65,-32.86,;31.33,-32.09,;29.99,-32.85,;28.66,-32.08,;28.67,-30.54,;29.99,-34.4,;31.32,-35.18,;36.65,-35.17,;37.99,-34.4,)|
Show InChI InChI=1S/C31H41FN6O2/c1-20(2)34-29(39)24-6-10-26(11-7-24)38-28-17-22(19-37-15-13-21(18-33)14-16-37)3-12-27(28)35-31(38)36-30(40)23-4-8-25(32)9-5-23/h3-5,8-9,12,17,20-21,24,26H,6-7,10-11,13-16,18-19,33H2,1-2H3,(H,34,39)(H,35,36,40)/t24-,26+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396245
PNG
(CHEMBL2172306)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCC(CC3)C(N)=O)cc12 |r,wU:9.12,6.5,(21.16,-11.25,;19.65,-10.94,;19.17,-9.47,;18.62,-12.08,;17.12,-11.77,;16.09,-12.91,;16.64,-10.3,;15.13,-9.98,;14.65,-8.53,;15.68,-7.38,;17.19,-7.68,;17.67,-9.15,;15.2,-5.92,;16.1,-4.66,;17.64,-4.65,;18.41,-3.31,;17.63,-1.98,;19.95,-3.3,;20.72,-4.63,;22.26,-4.62,;23.02,-3.28,;24.56,-3.27,;22.24,-1.95,;20.7,-1.96,;15.19,-3.41,;13.71,-3.9,;12.38,-3.13,;11.05,-3.9,;11.05,-5.45,;9.71,-6.22,;8.38,-5.45,;8.38,-3.91,;7.05,-3.14,;5.72,-3.9,;5.71,-5.44,;7.04,-6.22,;4.38,-3.12,;4.39,-1.58,;3.04,-3.89,;12.38,-6.22,;13.72,-5.45,)|
Show InChI InChI=1S/C31H39FN6O3/c1-19(2)34-29(40)23-6-10-25(11-7-23)38-27-17-20(18-37-15-13-21(14-16-37)28(33)39)3-12-26(27)35-31(38)36-30(41)22-4-8-24(32)9-5-22/h3-5,8-9,12,17,19,21,23,25H,6-7,10-11,13-16,18H2,1-2H3,(H2,33,39)(H,34,40)(H,35,36,41)/t23-,25+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396239
PNG
(CHEMBL2172312)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CC(C3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(22.07,-55.4,;20.56,-55.09,;20.08,-53.62,;19.53,-56.23,;18.03,-55.92,;17,-57.06,;17.55,-54.45,;16.04,-54.13,;15.56,-52.68,;16.59,-51.53,;18.1,-51.84,;18.58,-53.3,;16.11,-50.07,;17.01,-48.81,;18.55,-48.8,;19.32,-47.46,;18.54,-46.13,;20.86,-47.45,;21.63,-48.78,;23.17,-48.77,;23.93,-47.43,;25.47,-47.42,;23.15,-46.1,;21.61,-46.12,;16.1,-47.56,;14.62,-48.05,;13.29,-47.29,;11.96,-48.06,;11.96,-49.6,;10.62,-50.37,;9.29,-49.6,;8.89,-48.11,;7.4,-48.51,;7.8,-50,;6.07,-47.74,;5.29,-46.4,;6.84,-46.39,;4.73,-48.51,;13.29,-50.37,;14.63,-49.6,)|
Show InChI InChI=1S/C31H40FN5O3/c1-19(2)33-28(38)22-8-12-25(13-9-22)37-27-15-20(16-36-17-23(18-36)31(3,4)40)5-14-26(27)34-30(37)35-29(39)21-6-10-24(32)11-7-21/h5-7,10-11,14-15,19,22-23,25,40H,8-9,12-13,16-18H2,1-4H3,(H,33,38)(H,34,35,39)/t22-,25+
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n/an/a 1.5n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396250
PNG
(CHEMBL2172333)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCNCC3)cc12 |r,wU:9.12,6.5,(43.23,-26.31,;41.73,-25.99,;41.25,-24.53,;40.7,-27.14,;39.19,-26.82,;38.16,-27.97,;38.71,-25.36,;37.2,-25.04,;36.73,-23.58,;37.76,-22.44,;39.26,-22.74,;39.74,-24.21,;37.27,-20.98,;38.18,-19.72,;39.72,-19.71,;40.48,-18.37,;39.7,-17.04,;42.02,-18.36,;42.79,-19.69,;44.33,-19.68,;45.1,-18.34,;46.64,-18.33,;44.31,-17.01,;42.77,-17.02,;37.26,-18.47,;35.79,-18.95,;34.45,-18.19,;33.12,-18.96,;33.12,-20.51,;31.79,-21.27,;30.45,-20.5,;30.46,-18.96,;29.14,-18.19,;27.8,-18.96,;27.79,-20.5,;29.13,-21.28,;34.45,-21.28,;35.8,-20.51,)|
Show InChI InChI=1S/C29H37FN6O2/c1-19(2)32-27(37)22-6-10-24(11-7-22)36-26-17-20(18-35-15-13-31-14-16-35)3-12-25(26)33-29(36)34-28(38)21-4-8-23(30)9-5-21/h3-5,8-9,12,17,19,22,24,31H,6-7,10-11,13-16,18H2,1-2H3,(H,32,37)(H,33,34,38)/t22-,24+
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n/an/a 1.60n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396254
PNG
(CHEMBL2172330)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCCCC3)cc12 |r,wU:9.12,6.5,(52.43,-50.86,;50.92,-50.54,;50.44,-49.08,;49.89,-51.69,;48.38,-51.37,;47.36,-52.52,;47.9,-49.91,;46.4,-49.59,;45.92,-48.13,;46.95,-46.98,;48.45,-47.29,;48.93,-48.76,;46.47,-45.52,;47.37,-44.26,;48.91,-44.25,;49.67,-42.92,;48.89,-41.59,;51.21,-42.91,;51.99,-44.23,;53.52,-44.23,;54.29,-42.89,;55.83,-42.88,;53.5,-41.55,;51.97,-41.57,;46.45,-43.01,;44.98,-43.5,;43.64,-42.74,;42.31,-43.51,;42.31,-45.05,;40.98,-45.82,;39.65,-45.05,;39.65,-43.51,;38.32,-42.74,;36.98,-43.5,;36.98,-45.04,;38.31,-45.82,;43.65,-45.82,;44.99,-45.05,)|
Show InChI InChI=1S/C30H38FN5O2/c1-20(2)32-28(37)23-9-13-25(14-10-23)36-27-18-21(19-35-16-4-3-5-17-35)6-15-26(27)33-30(36)34-29(38)22-7-11-24(31)12-8-22/h6-8,11-12,15,18,20,23,25H,3-5,9-10,13-14,16-17,19H2,1-2H3,(H,32,37)(H,33,34,38)/t23-,25+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396240
PNG
(CHEMBL2172311)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CNCC(C)(C)O)cc12 |r,wU:9.12,6.5,(47.16,-41.31,;45.65,-40.99,;45.17,-39.52,;44.62,-42.13,;43.12,-41.82,;42.09,-42.96,;42.64,-40.35,;41.13,-40.03,;40.65,-38.58,;41.68,-37.43,;43.19,-37.74,;43.67,-39.2,;41.2,-35.97,;42.1,-34.71,;43.64,-34.7,;44.41,-33.36,;43.63,-32.03,;45.95,-33.35,;46.72,-34.68,;48.26,-34.67,;49.02,-33.33,;50.56,-33.32,;48.24,-32,;46.7,-32.02,;41.19,-33.46,;39.71,-33.95,;38.38,-33.19,;37.05,-33.96,;37.05,-35.5,;35.71,-36.27,;34.38,-35.5,;33.05,-36.27,;31.71,-35.5,;30.93,-34.16,;32.48,-34.15,;30.38,-36.27,;38.38,-36.27,;39.72,-35.5,)|
Show InChI InChI=1S/C29H38FN5O3/c1-18(2)32-26(36)21-8-12-23(13-9-21)35-25-15-19(16-31-17-29(3,4)38)5-14-24(25)33-28(35)34-27(37)20-6-10-22(30)11-7-20/h5-7,10-11,14-15,18,21,23,31,38H,8-9,12-13,16-17H2,1-4H3,(H,32,36)(H,33,34,37)/t21-,23+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK Tyr1604 phosphorylation by cell based assay


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396241
PNG
(CHEMBL2172310)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCC(C3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(22.58,-40.66,;21.08,-40.34,;20.6,-38.88,;20.05,-41.49,;18.54,-41.17,;17.51,-42.32,;18.06,-39.71,;16.56,-39.39,;16.08,-37.93,;17.11,-36.79,;18.61,-37.09,;19.09,-38.56,;16.62,-35.33,;17.53,-34.07,;19.07,-34.06,;19.83,-32.72,;19.05,-31.39,;21.37,-32.71,;22.14,-34.04,;23.68,-34.03,;24.45,-32.69,;25.99,-32.68,;23.66,-31.36,;22.12,-31.37,;16.61,-32.82,;15.14,-33.3,;13.8,-32.54,;12.47,-33.31,;12.47,-34.86,;11.14,-35.62,;9.8,-34.85,;9.65,-33.33,;8.14,-33,;7.37,-34.34,;8.4,-35.48,;5.84,-34.49,;5.83,-36.03,;4.5,-35.26,;4.94,-33.25,;13.8,-35.63,;15.15,-34.86,)|
Show InChI InChI=1S/C32H42FN5O3/c1-20(2)34-29(39)23-8-12-26(13-9-23)38-28-17-21(18-37-16-15-24(19-37)32(3,4)41)5-14-27(28)35-31(38)36-30(40)22-6-10-25(33)11-7-22/h5-7,10-11,14,17,20,23-24,26,41H,8-9,12-13,15-16,18-19H2,1-4H3,(H,34,39)(H,35,36,40)/t23-,24?,26+
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n/an/a 1.90n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396249
PNG
(CHEMBL2172334)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCNC(=O)C3)cc12 |r,wU:9.12,6.5,(19.95,-39.16,;18.45,-38.84,;17.97,-37.38,;17.42,-39.99,;15.91,-39.67,;14.88,-40.82,;15.43,-38.21,;13.93,-37.89,;13.45,-36.43,;14.48,-35.29,;15.98,-35.59,;16.46,-37.06,;14,-33.83,;14.9,-32.56,;16.44,-32.56,;17.2,-31.22,;16.42,-29.89,;18.74,-31.21,;19.52,-32.54,;21.05,-32.53,;21.82,-31.19,;23.36,-31.18,;21.03,-29.86,;19.5,-29.87,;13.98,-31.32,;12.51,-31.8,;11.17,-31.04,;9.84,-31.81,;9.84,-33.35,;8.51,-34.12,;7.17,-33.35,;5.84,-34.13,;4.51,-33.35,;4.51,-31.8,;5.85,-31.04,;5.86,-29.5,;7.17,-31.81,;11.18,-34.13,;12.52,-33.35,)|
Show InChI InChI=1S/C29H35FN6O3/c1-18(2)32-27(38)21-6-10-23(11-7-21)36-25-15-19(16-35-14-13-31-26(37)17-35)3-12-24(25)33-29(36)34-28(39)20-4-8-22(30)9-5-20/h3-5,8-9,12,15,18,21,23H,6-7,10-11,13-14,16-17H2,1-2H3,(H,31,37)(H,32,38)(H,33,34,39)/t21-,23+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396246
PNG
(CHEMBL2172305)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCC(CC3)C(O)=O)cc12 |r,wU:9.12,6.5,(45.25,-54.5,;43.75,-54.18,;43.27,-52.72,;42.72,-55.33,;41.21,-55.01,;40.18,-56.15,;40.73,-53.54,;39.23,-53.23,;38.75,-51.77,;39.78,-50.62,;41.28,-50.93,;41.76,-52.4,;39.3,-49.16,;40.2,-47.9,;41.74,-47.89,;42.5,-46.55,;41.72,-45.23,;44.04,-46.55,;44.82,-47.87,;46.35,-47.87,;47.12,-46.53,;48.66,-46.51,;46.33,-45.19,;44.8,-45.21,;39.28,-46.65,;37.81,-47.14,;36.47,-46.38,;35.14,-47.15,;35.14,-48.69,;33.81,-49.46,;32.47,-48.69,;32.47,-47.15,;31.15,-46.38,;29.81,-47.14,;29.81,-48.68,;31.14,-49.46,;28.48,-46.36,;28.48,-44.82,;27.14,-47.13,;36.48,-49.46,;37.82,-48.69,)|
Show InChI InChI=1S/C31H38FN5O4/c1-19(2)33-28(38)22-6-10-25(11-7-22)37-27-17-20(18-36-15-13-23(14-16-36)30(40)41)3-12-26(27)34-31(37)35-29(39)21-4-8-24(32)9-5-21/h3-5,8-9,12,17,19,22-23,25H,6-7,10-11,13-16,18H2,1-2H3,(H,33,38)(H,40,41)(H,34,35,39)/t22-,25+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396244
PNG
(CHEMBL2172307)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCC[C@H]3C(N)=O)cc12 |r,wU:9.12,6.5,wD:34.37,(44,-11.13,;42.5,-10.81,;42.02,-9.35,;41.47,-11.96,;39.96,-11.64,;38.93,-12.79,;39.48,-10.18,;37.97,-9.86,;37.5,-8.4,;38.53,-7.26,;40.03,-7.56,;40.51,-9.03,;38.04,-5.8,;38.95,-4.53,;40.49,-4.53,;41.25,-3.19,;40.47,-1.86,;42.79,-3.18,;43.56,-4.51,;45.1,-4.5,;45.87,-3.16,;47.41,-3.15,;45.08,-1.83,;43.54,-1.84,;38.03,-3.29,;36.56,-3.77,;35.22,-3.01,;33.89,-3.78,;33.89,-5.32,;32.56,-6.09,;31.22,-5.32,;31.07,-3.79,;29.56,-3.47,;28.79,-4.81,;29.82,-5.95,;29.5,-7.46,;28.04,-7.94,;30.65,-8.49,;35.22,-6.09,;36.57,-5.32,)|
Show InChI InChI=1S/C30H37FN6O3/c1-18(2)33-28(39)21-8-12-23(13-9-21)37-26-16-19(17-36-15-3-4-25(36)27(32)38)5-14-24(26)34-30(37)35-29(40)20-6-10-22(31)11-7-20/h5-7,10-11,14,16,18,21,23,25H,3-4,8-9,12-13,15,17H2,1-2H3,(H2,32,38)(H,33,39)(H,34,35,40)/t21-,23+,25-/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396275
PNG
(CHEMBL2172313)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccccc2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(48.93,-55.68,;47.43,-55.37,;46.95,-53.9,;46.4,-56.51,;44.89,-56.2,;43.86,-57.34,;44.41,-54.73,;42.91,-54.41,;42.43,-52.96,;43.46,-51.81,;44.96,-52.12,;45.44,-53.58,;42.98,-50.35,;43.88,-49.09,;45.42,-49.08,;46.18,-47.74,;45.4,-46.42,;47.72,-47.73,;48.49,-49.06,;50.03,-49.05,;50.8,-47.72,;50.01,-46.38,;48.47,-46.4,;42.96,-47.84,;41.49,-48.33,;40.15,-47.57,;38.83,-48.34,;38.82,-49.88,;37.49,-50.65,;36.16,-49.88,;36.17,-48.34,;34.84,-47.57,;33.5,-48.33,;33.5,-49.87,;34.83,-50.65,;32.16,-47.55,;31.39,-46.21,;32.93,-46.21,;30.84,-48.32,;40.16,-50.65,;41.5,-49.88,)|
Show InChI InChI=1S/C33H45N5O3/c1-22(2)34-30(39)25-11-13-27(14-12-25)38-29-20-23(21-37-18-16-26(17-19-37)33(3,4)41)10-15-28(29)35-32(38)36-31(40)24-8-6-5-7-9-24/h5-10,15,20,22,25-27,41H,11-14,16-19,21H2,1-4H3,(H,34,39)(H,35,36,40)/t25-,27+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396270
PNG
(CHEMBL2172319)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)c(F)c2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(46.48,-42.35,;44.97,-42.04,;44.49,-40.57,;43.95,-43.18,;42.44,-42.87,;41.41,-44.01,;41.96,-41.4,;40.45,-41.08,;39.98,-39.63,;41.01,-38.48,;42.51,-38.79,;42.99,-40.25,;40.52,-37.02,;41.43,-35.76,;42.97,-35.75,;43.73,-34.42,;42.95,-33.09,;45.26,-34.4,;46.02,-33.07,;47.56,-33.05,;48.34,-34.39,;49.88,-34.38,;47.58,-35.72,;48.36,-37.05,;46.04,-35.73,;40.51,-34.51,;39.04,-35,;37.7,-34.24,;36.37,-35.01,;36.37,-36.55,;35.04,-37.32,;33.7,-36.55,;33.71,-35.01,;32.39,-34.24,;31.05,-35,;31.05,-36.54,;32.38,-37.32,;29.71,-34.22,;28.94,-32.89,;30.48,-32.88,;28.38,-34.99,;37.7,-37.32,;39.04,-36.55,)|
Show InChI InChI=1S/C33H43F2N5O3/c1-20(2)36-30(41)22-6-9-25(10-7-22)40-29-17-21(19-39-15-13-24(14-16-39)33(3,4)43)5-12-28(29)37-32(40)38-31(42)23-8-11-26(34)27(35)18-23/h5,8,11-12,17-18,20,22,24-25,43H,6-7,9-10,13-16,19H2,1-4H3,(H,36,41)(H,37,38,42)/t22-,25+
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n/an/a 2n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396259
PNG
(CHEMBL2172325)
Show SMILES CCNC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccccc2)nc2ccc(CN3CCCCC3)cc12 |r,wU:8.11,5.4,(15.62,-34.99,;14.12,-34.68,;13.64,-33.21,;12.13,-32.89,;11.1,-34.04,;11.65,-31.43,;10.15,-31.11,;9.67,-29.66,;10.7,-28.51,;12.2,-28.81,;12.68,-30.28,;10.21,-27.05,;11.12,-25.79,;12.66,-25.78,;13.42,-24.44,;12.64,-23.11,;14.96,-24.43,;15.73,-25.76,;17.27,-25.75,;18.04,-24.41,;17.25,-23.08,;15.71,-23.09,;10.2,-24.54,;8.73,-25.03,;7.39,-24.26,;6.06,-25.03,;6.06,-26.58,;4.73,-27.35,;3.39,-26.58,;3.39,-25.04,;2.07,-24.27,;.73,-25.03,;.73,-26.57,;2.06,-27.35,;7.4,-27.35,;8.74,-26.58,)|
Show InChI InChI=1S/C29H37N5O2/c1-2-30-27(35)23-12-14-24(15-13-23)34-26-19-21(20-33-17-7-4-8-18-33)11-16-25(26)31-29(34)32-28(36)22-9-5-3-6-10-22/h3,5-6,9-11,16,19,23-24H,2,4,7-8,12-15,17-18,20H2,1H3,(H,30,35)(H,31,32,36)/t23-,24+
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n/an/a 2n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50361826
PNG
(CHEMBL1938659)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(cc1)-c1cc2c(N)ncc(C(=O)NCCN3CCOCC3)c2s1
Show InChI InChI=1S/C24H31N5O4S2/c1-24(2,3)28-35(31,32)17-6-4-16(5-7-17)20-14-18-21(34-20)19(15-27-22(18)25)23(30)26-8-9-29-10-12-33-13-11-29/h4-7,14-15,28H,8-13H2,1-3H3,(H2,25,27)(H,26,30)
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal GST-tagged JAK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FR...


J Med Chem 54: 8440-50 (2011)


Article DOI: 10.1021/jm200911r
BindingDB Entry DOI: 10.7270/Q22N52PG
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396239
PNG
(CHEMBL2172312)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CC(C3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(22.07,-55.4,;20.56,-55.09,;20.08,-53.62,;19.53,-56.23,;18.03,-55.92,;17,-57.06,;17.55,-54.45,;16.04,-54.13,;15.56,-52.68,;16.59,-51.53,;18.1,-51.84,;18.58,-53.3,;16.11,-50.07,;17.01,-48.81,;18.55,-48.8,;19.32,-47.46,;18.54,-46.13,;20.86,-47.45,;21.63,-48.78,;23.17,-48.77,;23.93,-47.43,;25.47,-47.42,;23.15,-46.1,;21.61,-46.12,;16.1,-47.56,;14.62,-48.05,;13.29,-47.29,;11.96,-48.06,;11.96,-49.6,;10.62,-50.37,;9.29,-49.6,;8.89,-48.11,;7.4,-48.51,;7.8,-50,;6.07,-47.74,;5.29,-46.4,;6.84,-46.39,;4.73,-48.51,;13.29,-50.37,;14.63,-49.6,)|
Show InChI InChI=1S/C31H40FN5O3/c1-19(2)33-28(38)22-8-12-25(13-9-22)37-27-15-20(16-36-17-23(18-36)31(3,4)40)5-14-26(27)34-30(37)35-29(39)21-6-10-24(32)11-7-21/h5-7,10-11,14-15,19,22-23,25,40H,8-9,12-13,16-18H2,1-4H3,(H,33,38)(H,34,35,39)/t22-,25+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK Tyr1604 phosphorylation by cell based assay


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396266
PNG
(CHEMBL2172302)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(Cl)c2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(46.12,-12.93,;44.62,-12.61,;44.14,-11.15,;43.59,-13.76,;42.08,-13.44,;41.06,-14.59,;41.6,-11.98,;40.1,-11.66,;39.62,-10.2,;40.65,-9.06,;42.15,-9.36,;42.63,-10.83,;40.17,-7.6,;41.07,-6.34,;42.61,-6.33,;43.37,-4.99,;42.59,-3.66,;44.91,-4.98,;45.68,-6.31,;47.22,-6.3,;47.99,-4.96,;47.2,-3.63,;47.96,-2.29,;45.66,-3.64,;40.15,-5.09,;38.68,-5.58,;37.34,-4.81,;36.02,-5.58,;36.01,-7.13,;34.68,-7.89,;33.35,-7.12,;33.36,-5.59,;32.03,-4.81,;30.69,-5.58,;30.69,-7.12,;32.02,-7.9,;29.36,-4.8,;28.58,-3.46,;30.13,-3.45,;28.03,-5.56,;37.35,-7.9,;38.69,-7.13,)|
Show InChI InChI=1S/C33H44ClN5O3/c1-21(2)35-30(40)23-9-11-27(12-10-23)39-29-18-22(20-38-16-14-25(15-17-38)33(3,4)42)8-13-28(29)36-32(39)37-31(41)24-6-5-7-26(34)19-24/h5-8,13,18-19,21,23,25,27,42H,9-12,14-17,20H2,1-4H3,(H,35,40)(H,36,37,41)/t23-,27+
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n/an/a 2n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396252
PNG
(CHEMBL2172332)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(Cn3cncn3)cc12 |r,wU:9.12,6.5,(41,-11.39,;39.49,-11.07,;39.02,-9.61,;38.47,-12.22,;36.96,-11.9,;35.93,-13.04,;36.48,-10.43,;34.97,-10.12,;34.49,-8.66,;35.53,-7.51,;37.03,-7.82,;37.51,-9.29,;35.04,-6.05,;35.95,-4.79,;37.49,-4.78,;38.25,-3.44,;37.47,-2.11,;39.79,-3.44,;40.56,-4.76,;42.1,-4.75,;42.86,-3.42,;44.4,-3.4,;42.08,-2.08,;40.54,-2.1,;35.03,-3.54,;33.55,-4.03,;32.22,-3.27,;30.89,-4.04,;30.89,-5.58,;29.55,-6.35,;28.22,-5.58,;28.07,-4.05,;26.56,-3.73,;25.79,-5.06,;26.82,-6.21,;32.22,-6.35,;33.56,-5.58,)|
Show InChI InChI=1S/C27H30FN7O2/c1-17(2)31-25(36)20-6-10-22(11-7-20)35-24-13-18(14-34-16-29-15-30-34)3-12-23(24)32-27(35)33-26(37)19-4-8-21(28)9-5-19/h3-5,8-9,12-13,15-17,20,22H,6-7,10-11,14H2,1-2H3,(H,31,36)(H,32,33,37)/t20-,22+
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n/an/a 2n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396253
PNG
(CHEMBL2172331)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCS(=O)(=O)CC3)cc12 |r,wU:9.12,6.5,(19.6,-10.76,;18.09,-10.45,;17.61,-8.98,;17.06,-11.59,;15.55,-11.28,;14.53,-12.42,;15.08,-9.81,;13.57,-9.49,;13.09,-8.04,;14.12,-6.89,;15.62,-7.19,;16.1,-8.66,;13.64,-5.43,;14.54,-4.17,;16.08,-4.16,;16.84,-2.82,;16.07,-1.49,;18.38,-2.81,;19.16,-4.14,;20.7,-4.13,;21.46,-2.79,;23,-2.78,;20.67,-1.46,;19.14,-1.47,;13.62,-2.92,;12.15,-3.41,;10.81,-2.64,;9.49,-3.41,;9.48,-4.96,;8.15,-5.73,;6.82,-4.96,;6.82,-3.42,;5.49,-2.65,;4.15,-3.41,;2.61,-3.41,;3.38,-2.07,;4.15,-4.95,;5.48,-5.73,;10.82,-5.73,;12.16,-4.96,)|
Show InChI InChI=1S/C29H36FN5O4S/c1-19(2)31-27(36)22-6-10-24(11-7-22)35-26-17-20(18-34-13-15-40(38,39)16-14-34)3-12-25(26)32-29(35)33-28(37)21-4-8-23(30)9-5-21/h3-5,8-9,12,17,19,22,24H,6-7,10-11,13-16,18H2,1-2H3,(H,31,36)(H,32,33,37)/t22-,24+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396256
PNG
(CHEMBL2172328)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccccc2)nc2ccc(CN3CCCCC3)cc12 |r,wU:9.12,6.5,(16.69,-49.6,;15.18,-49.28,;14.7,-47.81,;14.15,-50.42,;12.65,-50.11,;11.62,-51.25,;12.17,-48.64,;10.66,-48.32,;10.18,-46.87,;11.21,-45.72,;12.71,-46.03,;13.19,-47.49,;10.73,-44.26,;11.63,-43,;13.17,-42.99,;13.93,-41.65,;13.16,-40.33,;15.47,-41.64,;16.25,-42.97,;17.79,-42.96,;18.55,-41.63,;17.76,-40.29,;16.23,-40.31,;10.71,-41.75,;9.24,-42.24,;7.91,-41.48,;6.58,-42.25,;6.57,-43.79,;5.24,-44.56,;3.91,-43.79,;3.91,-42.25,;2.58,-41.48,;1.24,-42.24,;1.24,-43.78,;2.57,-44.56,;7.91,-44.56,;9.25,-43.79,)|
Show InChI InChI=1S/C30H39N5O2/c1-21(2)31-28(36)24-12-14-25(15-13-24)35-27-19-22(20-34-17-7-4-8-18-34)11-16-26(27)32-30(35)33-29(37)23-9-5-3-6-10-23/h3,5-6,9-11,16,19,21,24-25H,4,7-8,12-15,17-18,20H2,1-2H3,(H,31,36)(H,32,33,37)/t24-,25+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396242
PNG
(CHEMBL2172309)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCC[C@H]3C(C)(C)O)cc12 |r,wU:9.12,6.5,wD:34.37,(46.44,-26.96,;44.93,-26.64,;44.45,-25.18,;43.9,-27.79,;42.4,-27.47,;41.37,-28.62,;41.92,-26.01,;40.41,-25.69,;39.93,-24.23,;40.96,-23.08,;42.46,-23.39,;42.94,-24.86,;40.48,-21.62,;41.38,-20.36,;42.92,-20.35,;43.68,-19.01,;42.91,-17.69,;45.22,-19.01,;46,-20.33,;47.54,-20.33,;48.3,-18.99,;49.84,-18.97,;47.51,-17.65,;45.98,-17.67,;40.46,-19.11,;38.99,-19.6,;37.66,-18.84,;36.33,-19.61,;36.32,-21.15,;34.99,-21.92,;33.66,-21.15,;33.5,-19.62,;32,-19.3,;31.23,-20.63,;32.26,-21.78,;31.93,-23.28,;30.84,-24.37,;30.44,-22.87,;33.08,-24.31,;37.66,-21.92,;39,-21.15,)|
Show InChI InChI=1S/C32H42FN5O3/c1-20(2)34-29(39)23-10-14-25(15-11-23)38-27-18-21(19-37-17-5-6-28(37)32(3,4)41)7-16-26(27)35-31(38)36-30(40)22-8-12-24(33)13-9-22/h7-9,12-13,16,18,20,23,25,28,41H,5-6,10-11,14-15,17,19H2,1-4H3,(H,34,39)(H,35,36,40)/t23-,25+,28-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal GST-tagged JAK1 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FR...


J Med Chem 54: 8440-50 (2011)


Article DOI: 10.1021/jm200911r
BindingDB Entry DOI: 10.7270/Q22N52PG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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