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Compile Data Set for Download or QSAR

Found 10 hits of ic50 data for polymerid = 50004290   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
ALK tyrosine kinase receptor


(Mus musculus)
BDBM50519596
PNG
(CHEMBL4573293)
Show SMILES C[C@H]1Oc2cc(Cc3c(C)nn(C)c3CN(C)C(=O)c3ccc(F)cc13)cnc2N
Show InChI InChI=1S/C22H24FN5O2/c1-12-17-7-14-8-20(21(24)25-10-14)30-13(2)18-9-15(23)5-6-16(18)22(29)27(3)11-19(17)28(4)26-12/h5-6,8-10,13H,7,11H2,1-4H3,(H2,24,25)/t13-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of ALK in mouse NIH-3T3 cells


J Med Chem 62: 10927-10954 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00446
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Mus musculus)
BDBM50448785
PNG
(CHEMBL3128069)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1sc(nc1C)[C@](C)(O)CO)c1cc(F)ccc1-n1nccn1
Show InChI InChI=1S/C22H23FN6O3S/c1-12-19(33-21(28-12)22(3,31)11-30)14-8-18(20(24)25-10-14)32-13(2)16-9-15(23)4-5-17(16)29-26-6-7-27-29/h4-10,13,30-31H,11H2,1-3H3,(H2,24,25)/t13-,22-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of ALK in mouse NIH-3T3 cells


J Med Chem 62: 10927-10954 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00446
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Mus musculus)
BDBM50519598
PNG
(CHEMBL4436406)
Show SMILES C[C@H]1Oc2cc(Cc3c(CN(C)C(=O)c4ccc(F)cc14)nn(C)c3C#N)cnc2N
Show InChI InChI=1S/C22H21FN6O2/c1-12-16-8-14(23)4-5-15(16)22(30)28(2)11-18-17(19(9-24)29(3)27-18)6-13-7-20(31-12)21(25)26-10-13/h4-5,7-8,10,12H,6,11H2,1-3H3,(H2,25,26)/t12-/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of ALK in mouse NIH-3T3 cells


J Med Chem 62: 10927-10954 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00446
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Mus musculus)
BDBM50242742
PNG
(5-CHLORO-N-[2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL...)
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/a<10n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Decrease in ALK phosphorylation in mouse Ba/F3 NPM-ALK cells after 4 hrs


Proc Natl Acad Sci U S A 104: 270-5 (2007)


Article DOI: 10.1073/pnas.0609412103
BindingDB Entry DOI: 10.7270/Q2BP02K2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Mus musculus)
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
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/a 80n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of ALK in mouse NIH-3T3 cells


J Med Chem 62: 10927-10954 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00446
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Mus musculus)
BDBM50384721
PNG
(CHEMBL2037224)
Show SMILES FC(F)(F)c1cccc(NC(=O)Nc2cccc(Nc3ccc4\C(=C\c5ccc[nH]5)C(=O)Nc4c3)c2)c1
Show InChI InChI=1S/C27H20F3N5O2/c28-27(29,30)16-4-1-5-18(12-16)33-26(37)34-20-7-2-6-19(13-20)32-21-9-10-22-23(14-17-8-3-11-31-17)25(36)35-24(22)15-21/h1-15,31-32H,(H,35,36)(H2,33,34,37)/b23-14-
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n/an/a 2.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Tel-fused ALK in mouse BA/F3 cells


ACS Med Chem Lett 3: 140-145 (2012)


Article DOI: 10.1021/ml200261d
BindingDB Entry DOI: 10.7270/Q2SJ1MNM
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Mus musculus)
BDBM50384727
PNG
(CHEMBL2037226)
Show SMILES Cc1ccc(NC(=O)Nc2cc(ccc2F)C(F)(F)F)cc1Nc1ccc2\C(=C\c3ccc[nH]3)C(=O)Nc2c1
Show InChI InChI=1S/C28H21F4N5O2/c1-15-4-6-19(35-27(39)37-25-11-16(28(30,31)32)5-9-22(25)29)13-23(15)34-18-7-8-20-21(12-17-3-2-10-33-17)26(38)36-24(20)14-18/h2-14,33-34H,1H3,(H,36,38)(H2,35,37,39)/b21-12-
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n/an/a 3.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Tel-fused ALK in mouse BA/F3 cells


ACS Med Chem Lett 3: 140-145 (2012)


Article DOI: 10.1021/ml200261d
BindingDB Entry DOI: 10.7270/Q2SJ1MNM
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Mus musculus)
BDBM50384725
PNG
(CHEMBL2037209)
Show SMILES Cc1cn(cn1)-c1cc(cc(c1)C(F)(F)F)C(=O)Nc1cccc(Nc2ccc3\C(=C\c4ccc[nH]4)C(=O)Nc3c2)c1
Show InChI InChI=1S/C31H23F3N6O2/c1-18-16-40(17-36-18)25-11-19(10-20(12-25)31(32,33)34)29(41)38-23-5-2-4-22(13-23)37-24-7-8-26-27(14-21-6-3-9-35-21)30(42)39-28(26)15-24/h2-17,35,37H,1H3,(H,38,41)(H,39,42)/b27-14-
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n/an/a 5.30E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Tel-fused ALK in mouse BA/F3 cells


ACS Med Chem Lett 3: 140-145 (2012)


Article DOI: 10.1021/ml200261d
BindingDB Entry DOI: 10.7270/Q2SJ1MNM
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Mus musculus)
BDBM50384726
PNG
(CHEMBL2037208)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)Nc1cccc(Nc2ccc3\C(=C\c4ccc[nH]4)C(=O)Nc3c2)c1
Show InChI InChI=1S/C27H19F3N4O2/c28-27(29,30)17-5-1-4-16(12-17)25(35)33-20-7-2-6-19(13-20)32-21-9-10-22-23(14-18-8-3-11-31-18)26(36)34-24(22)15-21/h1-15,31-32H,(H,33,35)(H,34,36)/b23-14-
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n/an/a 5.90E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Tel-fused ALK in mouse BA/F3 cells


ACS Med Chem Lett 3: 140-145 (2012)


Article DOI: 10.1021/ml200261d
BindingDB Entry DOI: 10.7270/Q2SJ1MNM
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Mus musculus)
BDBM50384720
PNG
(CHEMBL2037220)
Show SMILES CN1CCN(CC1)c1cc(cc(c1)C(F)(F)F)C(=O)Nc1cccc(Nc2ccc3\C(=C\c4cc(c[nH]4)C(O)=O)C(=O)Nc3c2)c1
Show InChI InChI=1S/C33H29F3N6O4/c1-41-7-9-42(10-8-41)26-13-19(11-21(14-26)33(34,35)36)30(43)39-23-4-2-3-22(15-23)38-24-5-6-27-28(31(44)40-29(27)17-24)16-25-12-20(18-37-25)32(45)46/h2-6,11-18,37-38H,7-10H2,1H3,(H,39,43)(H,40,44)(H,45,46)/b28-16-
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n/an/a 8.80E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Tel-fused ALK in mouse BA/F3 cells


ACS Med Chem Lett 3: 140-145 (2012)


Article DOI: 10.1021/ml200261d
BindingDB Entry DOI: 10.7270/Q2SJ1MNM
More data for this
Ligand-Target Pair