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PubMed code 21515061

Compile data set for download or QSAR
Found 22 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))
BDBM50344203
PNG
(5-Amino-3-[[3-(3-aminophenyl)-5-methyl-1H-pyrrol-2...)
Show SMILES Cc1cc(c(\C=C2/C(=O)Nc3ccc(N)cc23)[nH]1)-c1cccc(N)c1
Show InChI InChI=1S/C20H18N4O/c1-11-7-15(12-3-2-4-13(21)8-12)19(23-11)10-17-16-9-14(22)5-6-18(16)24-20(17)25/h2-10,23H,21-22H2,1H3,(H,24,25)/b17-10-
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n/an/a 51n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay


Bioorg Med Chem 19: 3086-95 (2011)


Article DOI: 10.1016/j.bmc.2011.04.008
BindingDB Entry DOI: 10.7270/Q2JQ11B3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344205
PNG
(3-[[3-(3-Aminophenyl)-5-methyl-1H-pyrrol-2-yl]meth...)
Show SMILES Cc1cc(c(\C=C2/C(=O)Nc3ccccc23)[nH]1)-c1cccc(N)c1
Show InChI InChI=1S/C20H17N3O/c1-12-9-16(13-5-4-6-14(21)10-13)19(22-12)11-17-15-7-2-3-8-18(15)23-20(17)24/h2-11,22H,21H2,1H3,(H,23,24)/b17-11-
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n/an/a 62n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay


Bioorg Med Chem 19: 3086-95 (2011)


Article DOI: 10.1016/j.bmc.2011.04.008
BindingDB Entry DOI: 10.7270/Q2JQ11B3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344202
PNG
(5-Amino-3-[[3-(4-aminophenyl)-5-methyl-1H-pyrrol-2...)
Show SMILES Cc1cc(c(\C=C2/C(=O)Nc3ccc(N)cc23)[nH]1)-c1ccc(N)cc1
Show InChI InChI=1S/C20H18N4O/c1-11-8-15(12-2-4-13(21)5-3-12)19(23-11)10-17-16-9-14(22)6-7-18(16)24-20(17)25/h2-10,23H,21-22H2,1H3,(H,24,25)/b17-10-
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n/an/a 68n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay


Bioorg Med Chem 19: 3086-95 (2011)


Article DOI: 10.1016/j.bmc.2011.04.008
BindingDB Entry DOI: 10.7270/Q2JQ11B3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344201
PNG
(3-[[3-[3-[(2-Aminoethyl)amino]phenyl]]-5-methyl-1H...)
Show SMILES Cc1cc(c(\C=C2/C(=O)Nc3ccccc23)[nH]1)-c1cccc(NCCN)c1
Show InChI InChI=1S/C22H22N4O/c1-14-11-18(15-5-4-6-16(12-15)24-10-9-23)21(25-14)13-19-17-7-2-3-8-20(17)26-22(19)27/h2-8,11-13,24-25H,9-10,23H2,1H3,(H,26,27)/b19-13-
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n/an/a 89n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay


Bioorg Med Chem 19: 3086-95 (2011)


Article DOI: 10.1016/j.bmc.2011.04.008
BindingDB Entry DOI: 10.7270/Q2JQ11B3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344200
PNG
(3-[[3-[4-[(2-Aminoethyl)amino]phenyl]]-5-methyl-1H...)
Show SMILES Cc1cc(c(\C=C2/C(=O)Nc3ccccc23)[nH]1)-c1ccc(NCCN)cc1
Show InChI InChI=1S/C22H22N4O/c1-14-12-18(15-6-8-16(9-7-15)24-11-10-23)21(25-14)13-19-17-4-2-3-5-20(17)26-22(19)27/h2-9,12-13,24-25H,10-11,23H2,1H3,(H,26,27)/b19-13-
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n/an/a 149n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay


Bioorg Med Chem 19: 3086-95 (2011)


Article DOI: 10.1016/j.bmc.2011.04.008
BindingDB Entry DOI: 10.7270/Q2JQ11B3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344204
PNG
(3-[[3-(4-Aminophenyl)-5-methyl-1H-pyrrol-2-yl]meth...)
Show SMILES Cc1cc(c(\C=C2/C(=O)Nc3ccccc23)[nH]1)-c1ccc(N)cc1
Show InChI InChI=1S/C20H17N3O/c1-12-10-16(13-6-8-14(21)9-7-13)19(22-12)11-17-15-4-2-3-5-18(15)23-20(17)24/h2-11,22H,21H2,1H3,(H,23,24)/b17-11-
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n/an/a 368n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay


Bioorg Med Chem 19: 3086-95 (2011)


Article DOI: 10.1016/j.bmc.2011.04.008
BindingDB Entry DOI: 10.7270/Q2JQ11B3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344198
PNG
(3-[[4-[4-[(2-Aminoethyl)amino]phenyl]]-3,5-dimethy...)
Show SMILES Cc1[nH]c(\C=C2/C(=O)Nc3ccccc23)c(C)c1-c1ccc(NCCN)cc1
Show InChI InChI=1S/C23H24N4O/c1-14-21(13-19-18-5-3-4-6-20(18)27-23(19)28)26-15(2)22(14)16-7-9-17(10-8-16)25-12-11-24/h3-10,13,25-26H,11-12,24H2,1-2H3,(H,27,28)/b19-13-
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n/an/a 415n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay


Bioorg Med Chem 19: 3086-95 (2011)


Article DOI: 10.1016/j.bmc.2011.04.008
BindingDB Entry DOI: 10.7270/Q2JQ11B3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344199
PNG
(3-[[4-[3-[(2-Aminoethyl)amino]phenyl]]-3,5-dimethy...)
Show SMILES Cc1[nH]c(\C=C2/C(=O)Nc3ccccc23)c(C)c1-c1cccc(NCCN)c1
Show InChI InChI=1S/C23H24N4O/c1-14-21(13-19-18-8-3-4-9-20(18)27-23(19)28)26-15(2)22(14)16-6-5-7-17(12-16)25-11-10-24/h3-9,12-13,25-26H,10-11,24H2,1-2H3,(H,27,28)/b19-13-
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n/an/a 605n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay


Bioorg Med Chem 19: 3086-95 (2011)


Article DOI: 10.1016/j.bmc.2011.04.008
BindingDB Entry DOI: 10.7270/Q2JQ11B3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50307127
PNG
((3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-I...)
Show SMILES CN(C)S(=O)(=O)c1ccc2NC(=O)\C(=C/c3cc4CCCCc4[nH]3)c2c1
Show InChI InChI=1S/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h7-11,20H,3-6H2,1-2H3,(H,21,23)/b16-10-
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n/an/a 850n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay


Bioorg Med Chem 19: 3086-95 (2011)


Article DOI: 10.1016/j.bmc.2011.04.008
BindingDB Entry DOI: 10.7270/Q2JQ11B3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344216
PNG
((Z)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,...)
Show SMILES Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(O)=O
Show InChI InChI=1S/C16H13FN2O3/c1-7-13(18-8(2)14(7)16(21)22)6-11-10-5-9(17)3-4-12(10)19-15(11)20/h3-6,18H,1-2H3,(H,19,20)(H,21,22)/b11-6-
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n/an/a 910n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay


Bioorg Med Chem 19: 3086-95 (2011)


Article DOI: 10.1016/j.bmc.2011.04.008
BindingDB Entry DOI: 10.7270/Q2JQ11B3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344215
PNG
(3-((2-ethyl-4-methyl-1H-imidazol-5-yl)methylene)in...)
Show SMILES CCc1nc(C)c(C=C2C(=O)Nc3ccccc23)[nH]1 |w:7.6|
Show InChI InChI=1S/C15H15N3O/c1-3-14-16-9(2)13(17-14)8-11-10-6-4-5-7-12(10)18-15(11)19/h4-8H,3H2,1-2H3,(H,16,17)(H,18,19)
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n/an/a 1.38E+3n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay


Bioorg Med Chem 19: 3086-95 (2011)


Article DOI: 10.1016/j.bmc.2011.04.008
BindingDB Entry DOI: 10.7270/Q2JQ11B3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344214
PNG
(3-((3-phenyl-1H-pyrazol-4-yl)methylene)indolin-2-o...)
Show SMILES O=C1Nc2ccccc2C1=Cc1c[nH]nc1-c1ccccc1 |w:10.12|
Show InChI InChI=1S/C18H13N3O/c22-18-15(14-8-4-5-9-16(14)20-18)10-13-11-19-21-17(13)12-6-2-1-3-7-12/h1-11H,(H,19,21)(H,20,22)
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n/an/a 1.73E+3n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay


Bioorg Med Chem 19: 3086-95 (2011)


Article DOI: 10.1016/j.bmc.2011.04.008
BindingDB Entry DOI: 10.7270/Q2JQ11B3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM4810
PNG
((3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-...)
Show SMILES Cc1cc(C)c(\C=C2/C(=O)Nc3ccccc23)[nH]1
Show InChI InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-
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n/an/a 1.81E+3n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay


Bioorg Med Chem 19: 3086-95 (2011)


Article DOI: 10.1016/j.bmc.2011.04.008
BindingDB Entry DOI: 10.7270/Q2JQ11B3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50227519
PNG
(4-(6,7-dimethoxyquinazolin-4-ylamino)phenol | CHEM...)
Show SMILES COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC
Show InChI InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-3-5-11(20)6-4-10/h3-9,20H,1-2H3,(H,17,18,19)
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n/an/a 2.40E+3n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay


Bioorg Med Chem 19: 3086-95 (2011)


Article DOI: 10.1016/j.bmc.2011.04.008
BindingDB Entry DOI: 10.7270/Q2JQ11B3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344213
PNG
((E)-4-chloro-2-((2-(4-hydroxy-3-methoxyphenyl)-7-m...)
Show SMILES COc1cc(ccc1O)-c1nc2cc(C)ccn2c1\N=C\c1cc(Cl)ccc1O
Show InChI InChI=1S/C22H18ClN3O3/c1-13-7-8-26-20(9-13)25-21(14-3-5-18(28)19(11-14)29-2)22(26)24-12-15-10-16(23)4-6-17(15)27/h3-12,27-28H,1-2H3/b24-12+
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n/an/a 2.40E+3n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay


Bioorg Med Chem 19: 3086-95 (2011)


Article DOI: 10.1016/j.bmc.2011.04.008
BindingDB Entry DOI: 10.7270/Q2JQ11B3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344212
PNG
(4-(6-bromoquinazolin-4-ylamino)phenol | CHEMBL1778...)
Show SMILES Oc1ccc(Nc2ncnc3ccc(Br)cc23)cc1
Show InChI InChI=1S/C14H10BrN3O/c15-9-1-6-13-12(7-9)14(17-8-16-13)18-10-2-4-11(19)5-3-10/h1-8,19H,(H,16,17,18)
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n/an/a 2.85E+3n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay


Bioorg Med Chem 19: 3086-95 (2011)


Article DOI: 10.1016/j.bmc.2011.04.008
BindingDB Entry DOI: 10.7270/Q2JQ11B3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344211
PNG
(CHEMBL1778713 | ethyl 4-(4-(4-chlorophenylamino)pt...)
Show SMILES CCOC(=O)c1ccc(Nc2nc(Nc3ccc(Cl)cc3)c3nccnc3n2)cc1
Show InChI InChI=1S/C21H17ClN6O2/c1-2-30-20(29)13-3-7-16(8-4-13)26-21-27-18-17(23-11-12-24-18)19(28-21)25-15-9-5-14(22)6-10-15/h3-12H,2H2,1H3,(H2,24,25,26,27,28)
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n/an/a 3.47E+3n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay


Bioorg Med Chem 19: 3086-95 (2011)


Article DOI: 10.1016/j.bmc.2011.04.008
BindingDB Entry DOI: 10.7270/Q2JQ11B3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344210
PNG
(5-(2-oxoindolin-3-ylidene)-2-(p-tolylamino)thiazol...)
Show SMILES Cc1ccc(NC2=NC(=O)C(S2)=C2C(=O)Nc3ccccc23)cc1 |w:12.13,t:6|
Show InChI InChI=1S/C18H13N3O2S/c1-10-6-8-11(9-7-10)19-18-21-17(23)15(24-18)14-12-4-2-3-5-13(12)20-16(14)22/h2-9H,1H3,(H,20,22)(H,19,21,23)
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n/an/a 3.75E+3n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay


Bioorg Med Chem 19: 3086-95 (2011)


Article DOI: 10.1016/j.bmc.2011.04.008
BindingDB Entry DOI: 10.7270/Q2JQ11B3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM67668
PNG
((6E)-6-[4-(4-hydroxyanilino)-1H-quinazolin-2-ylide...)
Show SMILES Oc1ccc(Nc2nc(nc3ccccc23)-c2ccccc2O)cc1
Show InChI InChI=1S/C20H15N3O2/c24-14-11-9-13(10-12-14)21-19-15-5-1-3-7-17(15)22-20(23-19)16-6-2-4-8-18(16)25/h1-12,24-25H,(H,21,22,23)
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n/an/a 4.24E+3n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay


Bioorg Med Chem 19: 3086-95 (2011)


Article DOI: 10.1016/j.bmc.2011.04.008
BindingDB Entry DOI: 10.7270/Q2JQ11B3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344208
PNG
(2-(4-(4-chlorophenylamino)quinazolin-2-yl)phenol |...)
Show SMILES Oc1ccccc1-c1nc(Nc2ccc(Cl)cc2)c2ccccc2n1
Show InChI InChI=1S/C20H14ClN3O/c21-13-9-11-14(12-10-13)22-19-15-5-1-3-7-17(15)23-20(24-19)16-6-2-4-8-18(16)25/h1-12,25H,(H,22,23,24)
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n/an/a 6.46E+3n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay


Bioorg Med Chem 19: 3086-95 (2011)


Article DOI: 10.1016/j.bmc.2011.04.008
BindingDB Entry DOI: 10.7270/Q2JQ11B3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344207
PNG
(4-(6-nitroquinazolin-4-ylamino)phenol | CHEMBL1778...)
Show SMILES Oc1ccc(Nc2ncnc3ccc(cc23)[N+]([O-])=O)cc1
Show InChI InChI=1S/C14H10N4O3/c19-11-4-1-9(2-5-11)17-14-12-7-10(18(20)21)3-6-13(12)15-8-16-14/h1-8,19H,(H,15,16,17)
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n/an/a 8.66E+3n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay


Bioorg Med Chem 19: 3086-95 (2011)


Article DOI: 10.1016/j.bmc.2011.04.008
BindingDB Entry DOI: 10.7270/Q2JQ11B3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344206
PNG
(2,6-dimethyl-4-((2-(thiophen-2-yl)-1H-pyrrolo[2,3-...)
Show SMILES CC1CN(Cc2c([nH]c3ncccc23)-c2cccs2)CC(C)O1
Show InChI InChI=1S/C18H21N3OS/c1-12-9-21(10-13(2)22-12)11-15-14-5-3-7-19-18(14)20-17(15)16-6-4-8-23-16/h3-8,12-13H,9-11H2,1-2H3,(H,19,20)
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n/an/a 9.29E+3n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay


Bioorg Med Chem 19: 3086-95 (2011)


Article DOI: 10.1016/j.bmc.2011.04.008
BindingDB Entry DOI: 10.7270/Q2JQ11B3
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%