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Compile Data Set for Download or QSAR

Found 172 hits of kd data for polymerid = 5809   
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))		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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n/an/an/a 0.240n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ALK by Ambit titration 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))		BDBM50396243
PNG
(CHEMBL2172308 | US10370379, Compound TSR-011)
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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n/an/an/a 0.360n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ALK by Ambit titration 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))		BDBM27817
PNG
(2-{[2-({1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-...)
Show SMILES CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3N(CCc3cc2OC)C(=O)CN(C)C)nc2[nH]ccc12
Show InChI InChI=1S/C27H29FN8O3/c1-29-26(38)23-17(28)6-5-7-18(23)31-25-16-8-10-30-24(16)33-27(34-25)32-19-13-20-15(12-21(19)39-4)9-11-36(20)22(37)14-35(2)3/h5-8,10,12-13H,9,11,14H2,1-4H3,(H,29,38)(H3,30,31,32,33,34)
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n/an/an/a 0.550n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ALK kinase domain

Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM482158
PNG
(BDBM50242742 | TAE684)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1
Show InChI InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)
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n/an/an/a 1.10n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ALK kinase domain

Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
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/an/a 1.30n/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Binding affinity to wild-type human partial length ALK (I1088 to E1409 residues) expressed in mammalian expression system by KINOMEscan assay

Eur J Med Chem 151: 304-314 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.071
BindingDB Entry DOI: 10.7270/Q2PG1V9D
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50193811
PNG
(CHEMBL3951811)
Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2ccc3C[C@H](CCCc3c2OC)N2CCN(CCO)CC2)ncc1Cl |r|
Show InChI InChI=1S/C30H38ClN7O3/c1-32-29(40)23-7-3-4-9-25(23)34-28-24(31)19-33-30(36-28)35-26-11-10-20-18-21(6-5-8-22(20)27(26)41-2)38-14-12-37(13-15-38)16-17-39/h3-4,7,9-11,19,21,39H,5-6,8,12-18H2,1-2H3,(H,32,40)(H2,33,34,35,36)/t21-/m0/s1
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n/an/an/a 2.30n/an/an/an/an/a



Teva Branded Pharmaceutical Products R&D

Curated by ChEMBL


Assay Description
Binding affinity to human ALK (1088 to 1409 residues) expressed in mammalian system by KINOMEscan assay

J Med Chem 59: 7478-96 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00487
BindingDB Entry DOI: 10.7270/Q2D79DC2
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50306682
PNG
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
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n/an/an/a 3.30n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ALK kinase domain

Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50306682
PNG
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
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n/an/an/a 4.40n/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Binding affinity to ALK (unknown origin)

Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM374727
PNG
((7S,13R)-11-fluoro-7,13-dimethyl-6,7,13,14- tetrah...)
Show SMILES C[C@H]1CNC(=O)c2cnn3ccc(N[C@H](C)c4cc(F)ccc4O1)nc23 |r|
Show InChI InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1
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n/an/an/a 5.70n/an/an/an/an/a



Turning Point Therapeutics, Inc.

US Patent


Assay Description
Kinase binding assays were performed at DiscoveRx using the general KINOMEscan Kd Protocol (Fabian, M. A. et al., “A small molecule-kinase interactio...

US Patent US10618912 (2020)


BindingDB Entry DOI: 10.7270/Q2SN0D08
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM374727
PNG
((7S,13R)-11-fluoro-7,13-dimethyl-6,7,13,14- tetrah...)
Show SMILES C[C@H]1CNC(=O)c2cnn3ccc(N[C@H](C)c4cc(F)ccc4O1)nc23 |r|
Show InChI InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1
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n/an/an/a 5.70n/an/an/an/an/a



St. Jude Research Hospital



Assay Description
Kinase binding assays were performed at DiscoveRx using the general KINOMEscan Kd Protocol (Fabian, M. A. et al., “A small molecule-kinase interactio...

J Med Chem 50: 1876-85 (2007)


BindingDB Entry DOI: 10.7270/Q20P12B6
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM374723
PNG
((13R)-11-fluoro-13-methyl-6,7,13,14- tetrahydro-1,...)
Show SMILES C[C@H]1Nc2ccn3ncc(C(=O)NCCOc4ccc(F)cc14)c3n2 |r|
Show InChI InChI=1S/C17H16FN5O2/c1-10-12-8-11(18)2-3-14(12)25-7-5-19-17(24)13-9-20-23-6-4-15(21-10)22-16(13)23/h2-4,6,8-10H,5,7H2,1H3,(H,19,24)(H,21,22)/t10-/m1/s1
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n/an/an/a 6.80n/an/an/an/an/a



Turning Point Therapeutics, Inc.

US Patent


Assay Description
Kinase binding assays were performed at DiscoveRx using the general KINOMEscan Kd Protocol (Fabian, M. A. et al., “A small molecule-kinase interactio...

US Patent US10618912 (2020)


BindingDB Entry DOI: 10.7270/Q2SN0D08
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM374723
PNG
((13R)-11-fluoro-13-methyl-6,7,13,14- tetrahydro-1,...)
Show SMILES C[C@H]1Nc2ccn3ncc(C(=O)NCCOc4ccc(F)cc14)c3n2 |r|
Show InChI InChI=1S/C17H16FN5O2/c1-10-12-8-11(18)2-3-14(12)25-7-5-19-17(24)13-9-20-23-6-4-15(21-10)22-16(13)23/h2-4,6,8-10H,5,7H2,1H3,(H,19,24)(H,21,22)/t10-/m1/s1
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n/an/an/a 6.80n/an/an/an/an/a



St. Jude Research Hospital



Assay Description
Kinase binding assays were performed at DiscoveRx using the general KINOMEscan Kd Protocol (Fabian, M. A. et al., “A small molecule-kinase interactio...

J Med Chem 50: 1876-85 (2007)


BindingDB Entry DOI: 10.7270/Q20P12B6
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM374726
PNG
((7R,13R)-11-fluoro-7,13-dimethyl-6,7,13,14- tetrah...)
Show SMILES C[C@@H]1CNC(=O)c2cnn3ccc(N[C@H](C)c4cc(F)ccc4O1)nc23 |r|
Show InChI InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11-/m1/s1
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n/an/an/a 8.20n/an/an/an/an/a



Turning Point Therapeutics, Inc.

US Patent


Assay Description
Kinase binding assays were performed at DiscoveRx using the general KINOMEscan Kd Protocol (Fabian, M. A. et al., “A small molecule-kinase interactio...

US Patent US10618912 (2020)


BindingDB Entry DOI: 10.7270/Q2SN0D08
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM374726
PNG
((7R,13R)-11-fluoro-7,13-dimethyl-6,7,13,14- tetrah...)
Show SMILES C[C@@H]1CNC(=O)c2cnn3ccc(N[C@H](C)c4cc(F)ccc4O1)nc23 |r|
Show InChI InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11-/m1/s1
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n/an/an/a 8.20n/an/an/an/an/a



St. Jude Research Hospital



Assay Description
Kinase binding assays were performed at DiscoveRx using the general KINOMEscan Kd Protocol (Fabian, M. A. et al., “A small molecule-kinase interactio...

J Med Chem 50: 1876-85 (2007)


BindingDB Entry DOI: 10.7270/Q20P12B6
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM374728
PNG
(11-fluoro-13-(hydroxymethyl)-6,7,13,14- tetrahydro...)
Show SMILES OCC1Nc2ccn3ncc(C(=O)NCCOc4ccc(F)cc14)c3n2
Show InChI InChI=1S/C17H16FN5O3/c18-10-1-2-14-11(7-10)13(9-24)21-15-3-5-23-16(22-15)12(8-20-23)17(25)19-4-6-26-14/h1-3,5,7-8,13,24H,4,6,9H2,(H,19,25)(H,21,22)
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n/an/an/a 14n/an/an/an/an/a



Turning Point Therapeutics, Inc.

US Patent


Assay Description
Kinase binding assays were performed at DiscoveRx using the general KINOMEscan Kd Protocol (Fabian, M. A. et al., “A small molecule-kinase interactio...

US Patent US10618912 (2020)


BindingDB Entry DOI: 10.7270/Q2SN0D08
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM374728
PNG
(11-fluoro-13-(hydroxymethyl)-6,7,13,14- tetrahydro...)
Show SMILES OCC1Nc2ccn3ncc(C(=O)NCCOc4ccc(F)cc14)c3n2
Show InChI InChI=1S/C17H16FN5O3/c18-10-1-2-14-11(7-10)13(9-24)21-15-3-5-23-16(22-15)12(8-20-23)17(25)19-4-6-26-14/h1-3,5,7-8,13,24H,4,6,9H2,(H,19,25)(H,21,22)
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n/an/an/a 14n/an/an/an/an/a



St. Jude Research Hospital



Assay Description
Kinase binding assays were performed at DiscoveRx using the general KINOMEscan Kd Protocol (Fabian, M. A. et al., “A small molecule-kinase interactio...

J Med Chem 50: 1876-85 (2007)


BindingDB Entry DOI: 10.7270/Q20P12B6
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50369715
PNG
(CHEMBL4161454)
Show SMILES CC(C)Oc1cc(C2CCN(CC(=O)NCCNc3cccc4C(=O)N(C5CCC(=O)NC5=O)C(=O)c34)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C45H52ClN9O8S/c1-25(2)63-36-22-30(27(5)21-34(36)51-45-49-23-31(46)41(53-45)50-32-10-6-7-12-37(32)64(61,62)26(3)4)28-15-19-54(20-16-28)24-39(57)48-18-17-47-33-11-8-9-29-40(33)44(60)55(43(29)59)35-13-14-38(56)52-42(35)58/h6-12,21-23,25-26,28,35,47H,13-20,24H2,1-5H3,(H,48,57)(H,52,56,58)(H2,49,50,51,53)
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n/an/an/a 19n/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Binding affinity to wild-type human partial length ALK (I1088 to E1409 residues) expressed in mammalian expression system by KINOMEscan assay

Eur J Med Chem 151: 304-314 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.071
BindingDB Entry DOI: 10.7270/Q2PG1V9D
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50526296
PNG
(CHEMBL4449858)
Show SMILES CCOc1cc(ccc1Nc1ncc2N(C)C(=O)[C@@H](CC)N(Cc3cc(C)cs3)c2n1)C1CCN(C)CC1 |r|
Show InChI InChI=1S/C29H38N6O2S/c1-6-24-28(36)34(5)25-16-30-29(32-27(25)35(24)17-22-14-19(3)18-38-22)31-23-9-8-21(15-26(23)37-7-2)20-10-12-33(4)13-11-20/h8-9,14-16,18,20,24H,6-7,10-13,17H2,1-5H3,(H,30,31,32)/t24-/m1/s1
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n/an/an/a 23n/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to human ALK F1174L mutant (1088 to 1409 residues) expressed in mammalian expression system by kinome scan-based assay

J Med Chem 62: 2618-2637 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01947
BindingDB Entry DOI: 10.7270/Q28S4TBZ
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM374729
PNG
(12-fluoro-5,6,7,8,14,15-hexahydro-4H-1,16- ethenop...)
Show SMILES Fc1ccc2OCCCNC(=O)c3cnn4ccc(CCc2c1)nc34
Show InChI InChI=1S/C18H17FN4O2/c19-13-3-5-16-12(10-13)2-4-14-6-8-23-17(22-14)15(11-21-23)18(24)20-7-1-9-25-16/h3,5-6,8,10-11H,1-2,4,7,9H2,(H,20,24)
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n/an/an/a 28n/an/an/an/an/a



Turning Point Therapeutics, Inc.

US Patent


Assay Description
Kinase binding assays were performed at DiscoveRx using the general KINOMEscan Kd Protocol (Fabian, M. A. et al., “A small molecule-kinase interactio...

US Patent US10618912 (2020)


BindingDB Entry DOI: 10.7270/Q2SN0D08
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM374729
PNG
(12-fluoro-5,6,7,8,14,15-hexahydro-4H-1,16- ethenop...)
Show SMILES Fc1ccc2OCCCNC(=O)c3cnn4ccc(CCc2c1)nc34
Show InChI InChI=1S/C18H17FN4O2/c19-13-3-5-16-12(10-13)2-4-14-6-8-23-17(22-14)15(11-21-23)18(24)20-7-1-9-25-16/h3,5-6,8,10-11H,1-2,4,7,9H2,(H,20,24)
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n/an/an/a 28n/an/an/an/an/a



St. Jude Research Hospital



Assay Description
Kinase binding assays were performed at DiscoveRx using the general KINOMEscan Kd Protocol (Fabian, M. A. et al., “A small molecule-kinase interactio...

J Med Chem 50: 1876-85 (2007)


BindingDB Entry DOI: 10.7270/Q20P12B6
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50026612
PNG
(BIBF-1120 | Nintedanib | US10981896, Compound Nint...)
Show SMILES COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1
Show InChI InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
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n/an/an/a 31n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ALK kinase domain

Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/an/a 32n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ALK kinase domain

Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM31096
PNG
(CHEMBL290084 | Staurosporine | cid_451705)
Show SMILES CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m0/s1
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n/an/an/a 32n/an/an/a7.425



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2NC5ZHH
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/an/a 32n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ALK kinase domain

Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50369716
PNG
(CHEMBL4165519)
Show SMILES CC(C)Oc1cc(C2CCN(CC(=O)NCCOCCOCCOCCOCCOCCNc3cccc4C(=O)N(C5CCC(=O)NC5=O)C(=O)c34)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C55H72ClN9O13S/c1-35(2)78-46-32-40(37(5)31-44(46)61-55-59-33-41(56)51(63-55)60-42-10-6-7-12-47(42)79(71,72)36(3)4)38-15-19-64(20-16-38)34-49(67)58-18-22-74-24-26-76-28-30-77-29-27-75-25-23-73-21-17-57-43-11-8-9-39-50(43)54(70)65(53(39)69)45-13-14-48(66)62-52(45)68/h6-12,31-33,35-36,38,45,57H,13-30,34H2,1-5H3,(H,58,67)(H,62,66,68)(H2,59,60,61,63)
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n/an/an/a 37n/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Binding affinity to wild-type human partial length ALK (I1088 to E1409 residues) expressed in mammalian expression system by KINOMEscan assay

Eur J Med Chem 151: 304-314 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.071
BindingDB Entry DOI: 10.7270/Q2PG1V9D
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50369714
PNG
(CHEMBL4159122)
Show SMILES CC(C)Oc1cc(C2CCN(CC(=O)NCCOCCOCCOCCOCCOCCNc3cccc4C(=O)N(C5CCC(=O)N(C)C5=O)C(=O)c34)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C56H74ClN9O13S/c1-36(2)79-47-33-41(38(5)32-45(47)62-56-60-34-42(57)52(63-56)61-43-11-7-8-13-48(43)80(72,73)37(3)4)39-16-20-65(21-17-39)35-49(67)59-19-23-75-25-27-77-29-31-78-30-28-76-26-24-74-22-18-58-44-12-9-10-40-51(44)55(71)66(53(40)69)46-14-15-50(68)64(6)54(46)70/h7-13,32-34,36-37,39,46,58H,14-31,35H2,1-6H3,(H,59,67)(H2,60,61,62,63)
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n/an/an/a 54n/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Binding affinity to wild-type human partial length ALK (I1088 to E1409 residues) expressed in mammalian expression system by KINOMEscan assay

Eur J Med Chem 151: 304-314 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.071
BindingDB Entry DOI: 10.7270/Q2PG1V9D
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50355504
PNG
(CHEMBL1908393)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)NC4=CCC(F)C=C4)cc3F)ccnc2cc1OCCCN1CCOCC1 |c:26,t:21|
Show InChI InChI=1S/C34H36F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3,5-9,12,19-22H,2,4,10-11,13-18H2,1H3,(H,38,41)(H,39,42)
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n/an/an/a 69n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ALK kinase domain

Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50308060
PNG
(16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,1...)
Show SMILES C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
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n/an/an/a 71n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ALK kinase domain

Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50308060
PNG
(16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,1...)
Show SMILES C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
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n/an/an/a 71n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding affinity to ALK

Blood 114: 2984-92 (2009)


Article DOI: 10.1182/blood-2009-05-222034
BindingDB Entry DOI: 10.7270/Q2PN95V2
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50369717
PNG
(CHEMBL4169769)
Show SMILES CC(C)Oc1cc(C2CCN(CC(=O)NCCNc3cccc4C(=O)N(C5CCC(=O)N(C)C5=O)C(=O)c34)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C46H54ClN9O8S/c1-26(2)64-37-23-31(28(5)22-35(37)52-46-50-24-32(47)42(53-46)51-33-11-7-8-13-38(33)65(62,63)27(3)4)29-16-20-55(21-17-29)25-39(57)49-19-18-48-34-12-9-10-30-41(34)45(61)56(43(30)59)36-14-15-40(58)54(6)44(36)60/h7-13,22-24,26-27,29,36,48H,14-21,25H2,1-6H3,(H,49,57)(H2,50,51,52,53)
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n/an/an/a 78n/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Binding affinity to wild-type human partial length ALK (I1088 to E1409 residues) expressed in mammalian expression system by KINOMEscan assay

Eur J Med Chem 151: 304-314 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.071
BindingDB Entry DOI: 10.7270/Q2PG1V9D
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM374713
PNG
(11-fluoro-14-methyl-6,7,13,14-tetrahydro- 1,15-eth...)
Show SMILES CN1Cc2cc(F)ccc2OCCNC(=O)c2cnn3ccc1nc23
Show InChI InChI=1S/C17H16FN5O2/c1-22-10-11-8-12(18)2-3-14(11)25-7-5-19-17(24)13-9-20-23-6-4-15(22)21-16(13)23/h2-4,6,8-9H,5,7,10H2,1H3,(H,19,24)
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n/an/an/a 80n/an/an/an/an/a



St. Jude Research Hospital



Assay Description
Kinase binding assays were performed at DiscoveRx using the general KINOMEscan Kd Protocol (Fabian, M. A. et al., “A small molecule-kinase interactio...

J Med Chem 50: 1876-85 (2007)


BindingDB Entry DOI: 10.7270/Q20P12B6
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM374713
PNG
(11-fluoro-14-methyl-6,7,13,14-tetrahydro- 1,15-eth...)
Show SMILES CN1Cc2cc(F)ccc2OCCNC(=O)c2cnn3ccc1nc23
Show InChI InChI=1S/C17H16FN5O2/c1-22-10-11-8-12(18)2-3-14(11)25-7-5-19-17(24)13-9-20-23-6-4-15(22)21-16(13)23/h2-4,6,8-9H,5,7,10H2,1H3,(H,19,24)
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n/an/an/a 80n/an/an/an/an/a



Turning Point Therapeutics, Inc.

US Patent


Assay Description
Kinase binding assays were performed at DiscoveRx using the general KINOMEscan Kd Protocol (Fabian, M. A. et al., “A small molecule-kinase interactio...

US Patent US10618912 (2020)


BindingDB Entry DOI: 10.7270/Q2SN0D08
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50526296
PNG
(CHEMBL4449858)
Show SMILES CCOc1cc(ccc1Nc1ncc2N(C)C(=O)[C@@H](CC)N(Cc3cc(C)cs3)c2n1)C1CCN(C)CC1 |r|
Show InChI InChI=1S/C29H38N6O2S/c1-6-24-28(36)34(5)25-16-30-29(32-27(25)35(24)17-22-14-19(3)18-38-22)31-23-9-8-21(15-26(23)37-7-2)20-10-12-33(4)13-11-20/h8-9,14-16,18,20,24H,6-7,10-13,17H2,1-5H3,(H,30,31,32)/t24-/m1/s1
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n/an/an/a 89n/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to wild type human ALK (1088 to 1409 residues) expressed in mammalian expression system by kinome scan-based assay

J Med Chem 62: 2618-2637 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01947
BindingDB Entry DOI: 10.7270/Q28S4TBZ
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50565310
PNG
(CHEMBL4792981)
Show SMILES C[C@@H](Nc1ccc2[nH]nc(\C=C\c3ccccn3)c2c1)c1cc(F)cc(F)c1 |r|
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n/an/an/a 150n/an/an/an/an/a


TBA

Assay Description
Binding affinity to wild-type human partial length ALK (I1088 to E1409 residues) expressed in mammalian expression system by Kinomescan method relati...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112552
BindingDB Entry DOI: 10.7270/Q2W95DXR
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM25121
PNG
(4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,...)
Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O |r|
Show InChI InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1
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n/an/an/a 160n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ALK kinase domain

Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/an/a 170n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ALK kinase domain

Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/an/a 170n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ALK kinase domain

Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/an/a 170n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding affinity to ALK

Blood 114: 2984-92 (2009)


Article DOI: 10.1182/blood-2009-05-222034
BindingDB Entry DOI: 10.7270/Q2PN95V2
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/an/a 170n/an/an/a7.425



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2NC5ZHH
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50505542
PNG
(CHEMBL4576489)
Show SMILES [H][C@]12C[C@H]([C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)CCOCCOCCOCCNC(=O)CCC1=[N+]2C(C=C1)=Cc1c(C)cc(C)n1[B-]2(F)F |r,c:63,65,t:60|
Show InChI InChI=1S/C50H56BF2N7O7/c1-30-26-31(2)59-39(30)27-33-15-14-32(60(33)51(59,52)53)16-17-41(61)54-18-20-64-22-24-66-25-23-65-21-19-56(4)40-28-42-57-37-12-8-6-10-34(37)44-45-36(29-55-49(45)62)43-35-11-7-9-13-38(35)58(47(43)46(44)57)50(3,67-42)48(40)63-5/h6-15,26-27,40,42,48H,16-25,28-29H2,1-5H3,(H,54,61)(H,55,62)/t40-,42-,48-,50+/m1/s1
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n/an/an/a 172n/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human full length N-terminal GST-tagged ALK (1058 to 1620 residues) expressed in baculovirus expression system using ...

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126641
BindingDB Entry DOI: 10.7270/Q2RV0S0K
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM374714
PNG
(12-chloro-11-fluoro-14-methyl-6,7,13,14- tetrahydr...)
Show SMILES CN1Cc2c(Cl)c(F)ccc2OCCNC(=O)c2cnn3ccc1nc23
Show InChI InChI=1S/C17H15ClFN5O2/c1-23-9-11-13(3-2-12(19)15(11)18)26-7-5-20-17(25)10-8-21-24-6-4-14(23)22-16(10)24/h2-4,6,8H,5,7,9H2,1H3,(H,20,25)
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n/an/an/a 180n/an/an/an/an/a



St. Jude Research Hospital



Assay Description
Kinase binding assays were performed at DiscoveRx using the general KINOMEscan Kd Protocol (Fabian, M. A. et al., “A small molecule-kinase interactio...

J Med Chem 50: 1876-85 (2007)


BindingDB Entry DOI: 10.7270/Q20P12B6
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM374714
PNG
(12-chloro-11-fluoro-14-methyl-6,7,13,14- tetrahydr...)
Show SMILES CN1Cc2c(Cl)c(F)ccc2OCCNC(=O)c2cnn3ccc1nc23
Show InChI InChI=1S/C17H15ClFN5O2/c1-23-9-11-13(3-2-12(19)15(11)18)26-7-5-20-17(25)10-8-21-24-6-4-14(23)22-16(10)24/h2-4,6,8H,5,7,9H2,1H3,(H,20,25)
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n/an/an/a 180n/an/an/an/an/a



Turning Point Therapeutics, Inc.

US Patent


Assay Description
Kinase binding assays were performed at DiscoveRx using the general KINOMEscan Kd Protocol (Fabian, M. A. et al., “A small molecule-kinase interactio...

US Patent US10618912 (2020)


BindingDB Entry DOI: 10.7270/Q2SN0D08
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM374716
PNG
(10-fluoro-8-methyl-15,16-dihydro-8H-3,6- ethenoimi...)
Show SMILES CC1Oc2ccc3ncc(C(=O)NCCOc4ccc(F)cc14)n3n2
Show InChI InChI=1S/C17H15FN4O3/c1-10-12-8-11(18)2-3-14(12)24-7-6-19-17(23)13-9-20-15-4-5-16(25-10)21-22(13)15/h2-5,8-10H,6-7H2,1H3,(H,19,23)
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n/an/an/a 200n/an/an/an/an/a



St. Jude Research Hospital



Assay Description
Kinase binding assays were performed at DiscoveRx using the general KINOMEscan Kd Protocol (Fabian, M. A. et al., “A small molecule-kinase interactio...

J Med Chem 50: 1876-85 (2007)


BindingDB Entry DOI: 10.7270/Q20P12B6
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM374716
PNG
(10-fluoro-8-methyl-15,16-dihydro-8H-3,6- ethenoimi...)
Show SMILES CC1Oc2ccc3ncc(C(=O)NCCOc4ccc(F)cc14)n3n2
Show InChI InChI=1S/C17H15FN4O3/c1-10-12-8-11(18)2-3-14(12)24-7-6-19-17(23)13-9-20-15-4-5-16(25-10)21-22(13)15/h2-5,8-10H,6-7H2,1H3,(H,19,23)
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n/an/an/a 200n/an/an/an/an/a



Turning Point Therapeutics, Inc.

US Patent


Assay Description
Kinase binding assays were performed at DiscoveRx using the general KINOMEscan Kd Protocol (Fabian, M. A. et al., “A small molecule-kinase interactio...

US Patent US10618912 (2020)


BindingDB Entry DOI: 10.7270/Q2SN0D08
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50505541
PNG
(CHEMBL4465866)
Show SMILES [H][C@]12C[C@@H](NCCOCCOCCOCCNC(=O)CCC3=[N+]4C(C=C3)=Cc3c(C)cc(C)n3[B-]4(F)F)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r,c:24,26,t:21|
Show InChI InChI=1S/C49H54BF2N7O7/c1-29-25-30(2)58-39(29)26-32-14-13-31(59(32)50(58,51)52)15-16-40(60)54-18-20-64-22-24-65-23-21-63-19-17-53-36-27-41-56-37-11-7-5-9-33(37)43-44-35(28-55-48(44)61)42-34-10-6-8-12-38(34)57(46(42)45(43)56)49(3,66-41)47(36)62-4/h5-14,25-26,36,41,47,53H,15-24,27-28H2,1-4H3,(H,54,60)(H,55,61)/t36-,41-,47-,49+/m1/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human full length N-terminal GST-tagged ALK (1058 to 1620 residues) expressed in baculovirus expression system using ...

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126641
BindingDB Entry DOI: 10.7270/Q2RV0S0K
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM60665
PNG
(BDBM50249542 | US9145414, R406 | US9212178, R406)
Show SMILES COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC
Show InChI InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)
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n/an/an/a 240n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ALK kinase domain

Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM31094
PNG
(PKC-412 | cid_24202429)
Show SMILES [H][C@@]12C[C@@H]([C@H](OC)[C@@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1 |TLB:11:10:9:4.3.2,17:33:9:4.3.2,THB:24:32:9:4.3.2,5:4:9:10.31.33.32,30:31:9:4.3.2|
Show InChI InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m0/s1
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n/an/an/a 270n/an/an/a7.425



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2NC5ZHH
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50326053
PNG
(CHEMBL608533 | PKC-412)
Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1
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n/an/an/a 270n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ALK kinase domain

Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM374724
PNG
(12-chloro-11-fluoro-13-methyl-6,7,13,14- tetrahydr...)
Show SMILES CC1Nc2ccn3ncc(C(=O)NCCOc4ccc(F)c(Cl)c14)c3n2
Show InChI InChI=1S/C17H15ClFN5O2/c1-9-14-12(3-2-11(19)15(14)18)26-7-5-20-17(25)10-8-21-24-6-4-13(22-9)23-16(10)24/h2-4,6,8-9H,5,7H2,1H3,(H,20,25)(H,22,23)
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n/an/an/a 270n/an/an/an/an/a



Turning Point Therapeutics, Inc.

US Patent


Assay Description
Kinase binding assays were performed at DiscoveRx using the general KINOMEscan Kd Protocol (Fabian, M. A. et al., “A small molecule-kinase interactio...

US Patent US10618912 (2020)


BindingDB Entry DOI: 10.7270/Q2SN0D08
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM374724
PNG
(12-chloro-11-fluoro-13-methyl-6,7,13,14- tetrahydr...)
Show SMILES CC1Nc2ccn3ncc(C(=O)NCCOc4ccc(F)c(Cl)c14)c3n2
Show InChI InChI=1S/C17H15ClFN5O2/c1-9-14-12(3-2-11(19)15(14)18)26-7-5-20-17(25)10-8-21-24-6-4-13(22-9)23-16(10)24/h2-4,6,8-9H,5,7H2,1H3,(H,20,25)(H,22,23)
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St. Jude Research Hospital



Assay Description
Kinase binding assays were performed at DiscoveRx using the general KINOMEscan Kd Protocol (Fabian, M. A. et al., “A small molecule-kinase interactio...

J Med Chem 50: 1876-85 (2007)


BindingDB Entry DOI: 10.7270/Q20P12B6
More data for this
Ligand-Target Pair
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