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Compile Data Set for Download or QSAR

Found 695 hits from AbbVie Bioresearch Center   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499650
PNG
(CHEMBL1966501)
Show SMILES Cc1cc(OCc2cccc(c2)C(F)(F)F)ccc1CN1CC(C1)C(O)=O
Show InChI InChI=1S/C20H20F3NO3/c1-13-7-18(6-5-15(13)9-24-10-16(11-24)19(25)26)27-12-14-3-2-4-17(8-14)20(21,22)23/h2-8,16H,9-12H2,1H3,(H,25,26)
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n/an/a 1n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB ...


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499644
PNG
(CHEMBL3741414)
Show SMILES CCCCCCCCOc1ccc(cc1)[C@@H]1CC[C@](N)(COP(O)(O)=O)C1
Show InChI InChI=1S/C20H34NO5P/c1-2-3-4-5-6-7-14-25-19-10-8-17(9-11-19)18-12-13-20(21,15-18)16-26-27(22,23)24/h8-11,18H,2-7,12-16,21H2,1H3,(H2,22,23,24)/t18-,20-/m1/s1
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AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB ...


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499651
PNG
(CHEMBL1990223)
Show SMILES Cc1cc(OCc2ccc(Cl)c(Cl)c2)ccc1CN1CC(C1)C(O)=O
Show InChI InChI=1S/C19H19Cl2NO3/c1-12-6-16(25-11-13-2-5-17(20)18(21)7-13)4-3-14(12)8-22-9-15(10-22)19(23)24/h2-7,15H,8-11H2,1H3,(H,23,24)
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AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB ...


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499687
PNG
(CHEMBL3741092)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3cccc(c3)C(F)(F)F)c(Cl)c2)C1
Show InChI InChI=1S/C19H17ClF3NO3/c20-16-7-12(8-24-9-14(10-24)18(25)26)4-5-17(16)27-11-13-2-1-3-15(6-13)19(21,22)23/h1-7,14H,8-11H2,(H,25,26)
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AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB ...


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499678
PNG
(CHEMBL1973936)
Show SMILES OC(=O)C1CN(Cc2ccc(CCc3cccc(c3)C(F)(F)F)cc2)C1
Show InChI InChI=1S/C20H20F3NO2/c21-20(22,23)18-3-1-2-15(10-18)7-4-14-5-8-16(9-6-14)11-24-12-17(13-24)19(25)26/h1-3,5-6,8-10,17H,4,7,11-13H2,(H,25,26)
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AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB ...


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499644
PNG
(CHEMBL3741414)
Show SMILES CCCCCCCCOc1ccc(cc1)[C@@H]1CC[C@](N)(COP(O)(O)=O)C1
Show InChI InChI=1S/C20H34NO5P/c1-2-3-4-5-6-7-14-25-19-10-8-17(9-11-19)18-12-13-20(21,15-18)16-26-27(22,23)24/h8-11,18H,2-7,12-16,21H2,1H3,(H2,22,23,24)/t18-,20-/m1/s1
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AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P1 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB ...


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499639
PNG
(CHEMBL3739440)
Show SMILES CCCCCCCCCOc1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C20H31NO3/c1-2-3-4-5-6-7-8-13-24-19-11-9-17(10-12-19)14-21-15-18(16-21)20(22)23/h9-12,18H,2-8,13-16H2,1H3,(H,22,23)
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AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB ...


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50028422
PNG
(CHEMBL3355138)
Show SMILES COc1ccc(c(F)c1)-c1cc2OCC3=NNC(=O)[C@@H](C)N3c2cc1[C@@H]1CCN(C)C[C@@H]1C
Show InChI InChI=1/C25H29FN4O3/c1-14-12-29(3)8-7-17(14)19-10-22-23(33-13-24-27-28-25(31)15(2)30(22)24)11-20(19)18-6-5-16(32-4)9-21(18)26/h5-6,9-11,14-15,17H,7-8,12-13H2,1-4H3,(H,28,31)/t14-,15+,17+/s2
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AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence ...


J Med Chem 58: 333-46 (2015)


Article DOI: 10.1021/jm5013006
BindingDB Entry DOI: 10.7270/Q2B859P2
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50028420
PNG
(CHEMBL3355137)
Show SMILES C[C@H]1CN(C)CC[C@H]1c1cc2N3[C@H](C)C(=O)NN=C3COc2cc1-c1ccc(C)cc1F
Show InChI InChI=1/C25H29FN4O2/c1-14-5-6-18(21(26)9-14)20-11-23-22(10-19(20)17-7-8-29(4)12-15(17)2)30-16(3)25(31)28-27-24(30)13-32-23/h5-6,9-11,15-17H,7-8,12-13H2,1-4H3,(H,28,31)/t15-,16+,17+/s2
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AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence ...


J Med Chem 58: 333-46 (2015)


Article DOI: 10.1021/jm5013006
BindingDB Entry DOI: 10.7270/Q2B859P2
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50028417
PNG
(CHEMBL3355134)
Show SMILES C[C@H]1CN(C)CC[C@H]1c1cc2N3[C@H](C)C(=O)NN=C3COc2cc1-c1c(F)cccc1F
Show InChI InChI=1/C24H26F2N4O2/c1-13-11-29(3)8-7-15(13)16-9-20-21(10-17(16)23-18(25)5-4-6-19(23)26)32-12-22-27-28-24(31)14(2)30(20)22/h4-6,9-10,13-15H,7-8,11-12H2,1-3H3,(H,28,31)/t13-,14+,15+/s2
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AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence ...


J Med Chem 58: 333-46 (2015)


Article DOI: 10.1021/jm5013006
BindingDB Entry DOI: 10.7270/Q2B859P2
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499668
PNG
(CHEMBL3741743)
Show SMILES OC(=O)C1CN(Cc2ccc(CCc3ccccc3)cc2)C1
Show InChI InChI=1S/C19H21NO2/c21-19(22)18-13-20(14-18)12-17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h1-5,8-11,18H,6-7,12-14H2,(H,21,22)
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AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P1 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB ...


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499682
PNG
(CHEMBL1986265)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3cccc(c3)C(F)(F)F)cc2Cl)C1
Show InChI InChI=1S/C19H17ClF3NO3/c20-17-7-16(5-4-13(17)8-24-9-14(10-24)18(25)26)27-11-12-2-1-3-15(6-12)19(21,22)23/h1-7,14H,8-11H2,(H,25,26)
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AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB ...


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499683
PNG
(CHEMBL3740009)
Show SMILES CCCCCC(=O)c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C17H23NO3/c1-2-3-4-5-16(19)14-8-6-13(7-9-14)10-18-11-15(12-18)17(20)21/h6-9,15H,2-5,10-12H2,1H3,(H,20,21)
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AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Agonist activity at S1P5 receptor (unknown origin) expressed in CHO cell membranes after 30 mins by GTPgammaS binding based MFB method


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499670
PNG
(CHEMBL1998478)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3cccc(c3)C(F)(F)F)cc2F)C1
Show InChI InChI=1S/C19H17F4NO3/c20-17-7-16(5-4-13(17)8-24-9-14(10-24)18(25)26)27-11-12-2-1-3-15(6-12)19(21,22)23/h1-7,14H,8-11H2,(H,25,26)
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AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB ...


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499648
PNG
(CHEMBL3741572)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3cccc(c3)C(F)(F)F)c(F)c2)C1
Show InChI InChI=1S/C19H17F4NO3/c20-16-7-12(8-24-9-14(10-24)18(25)26)4-5-17(16)27-11-13-2-1-3-15(6-13)19(21,22)23/h1-7,14H,8-11H2,(H,25,26)
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AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB ...


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499654
PNG
(CHEMBL3739878)
Show SMILES CCCCCCCCOc1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C19H29NO3/c1-2-3-4-5-6-7-12-23-18-10-8-16(9-11-18)13-20-14-17(15-20)19(21)22/h8-11,17H,2-7,12-15H2,1H3,(H,21,22)
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AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P1 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB ...


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499645
PNG
(CHEMBL3740090)
Show SMILES CC(C)CCOc1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C16H23NO3/c1-12(2)7-8-20-15-5-3-13(4-6-15)9-17-10-14(11-17)16(18)19/h3-6,12,14H,7-11H2,1-2H3,(H,18,19)
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AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB ...


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499663
PNG
(CHEMBL3740359)
Show SMILES CCc1ccc(cc1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C19H21NO2/c1-2-14-3-7-16(8-4-14)17-9-5-15(6-10-17)11-20-12-18(13-20)19(21)22/h3-10,18H,2,11-13H2,1H3,(H,21,22)
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AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB ...


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor Edg-5/Sphingosine 1-phosphate receptor Edg-3


(Homo sapiens (Human))
BDBM50499644
PNG
(CHEMBL3741414)
Show SMILES CCCCCCCCOc1ccc(cc1)[C@@H]1CC[C@](N)(COP(O)(O)=O)C1
Show InChI InChI=1S/C20H34NO5P/c1-2-3-4-5-6-7-14-25-19-10-8-17(9-11-19)18-12-13-20(21,15-18)16-26-27(22,23)24/h8-11,18H,2-7,12-16,21H2,1H3,(H2,22,23,24)/t18-,20-/m1/s1
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AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P3 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB ...


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50028423
PNG
(CHEMBL3355127)
Show SMILES C[C@H]1CN(C)CC[C@H]1c1cc2N3[C@H](C)C(=O)NN=C3COc2cc1-c1ccccc1F
Show InChI InChI=1/C24H27FN4O2/c1-14-12-28(3)9-8-16(14)18-10-21-22(11-19(18)17-6-4-5-7-20(17)25)31-13-23-26-27-24(30)15(2)29(21)23/h4-7,10-11,14-16H,8-9,12-13H2,1-3H3,(H,27,30)/t14-,15+,16+/s2
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AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence ...


J Med Chem 58: 333-46 (2015)


Article DOI: 10.1021/jm5013006
BindingDB Entry DOI: 10.7270/Q2B859P2
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50028433
PNG
(CHEMBL3355125)
Show SMILES C[C@H]1N2C(COc3cc(c(cc23)C2CCN(C)CC2(C)C)-c2ccccc2F)=NNC1=O
Show InChI InChI=1/C25H29FN4O2/c1-15-24(31)28-27-23-13-32-22-12-17(16-7-5-6-8-20(16)26)18(11-21(22)30(15)23)19-9-10-29(4)14-25(19,2)3/h5-8,11-12,15,19H,9-10,13-14H2,1-4H3,(H,28,31)/t15-,19?/s2
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AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence ...


J Med Chem 58: 333-46 (2015)


Article DOI: 10.1021/jm5013006
BindingDB Entry DOI: 10.7270/Q2B859P2
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50028439
PNG
(CHEMBL3355119)
Show SMILES C[C@H](c1cc2N3[C@H](C)C(=O)NN=C3COc2cc1-c1ccccc1F)C1(C)CN(C)C1
Show InChI InChI=1/C24H27FN4O2/c1-14(24(3)12-28(4)13-24)17-9-20-21(10-18(17)16-7-5-6-8-19(16)25)31-11-22-26-27-23(30)15(2)29(20)22/h5-10,14-15H,11-13H2,1-4H3,(H,27,30)/t14-,15-/s2
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n/an/a 3n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence ...


J Med Chem 58: 333-46 (2015)


Article DOI: 10.1021/jm5013006
BindingDB Entry DOI: 10.7270/Q2B859P2
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499658
PNG
(CHEMBL1971132)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3cccc(c3)C(F)(F)F)cc2)C1
Show InChI InChI=1S/C19H18F3NO3/c20-19(21,22)16-3-1-2-14(8-16)12-26-17-6-4-13(5-7-17)9-23-10-15(11-23)18(24)25/h1-8,15H,9-12H2,(H,24,25)
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n/an/a 4n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB ...


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499685
PNG
(CHEMBL1968499)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1
Show InChI InChI=1S/C18H17Cl2NO3/c19-15-4-3-13(17(20)7-15)11-24-16-5-1-12(2-6-16)8-21-9-14(10-21)18(22)23/h1-7,14H,8-11H2,(H,22,23)
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n/an/a 4n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB ...


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50028443
PNG
(CHEMBL3355117)
Show SMILES C[C@H]1N2C(COc3cc(-c4ccccc4)c(cc23)N(C)C2(C)CN(C)C2)=NNC1=O
Show InChI InChI=1/C23H27N5O2/c1-15-22(29)25-24-21-12-30-20-10-17(16-8-6-5-7-9-16)18(11-19(20)28(15)21)27(4)23(2)13-26(3)14-23/h5-11,15H,12-14H2,1-4H3,(H,25,29)/t15-/s2
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n/an/a 4n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence ...


J Med Chem 58: 333-46 (2015)


Article DOI: 10.1021/jm5013006
BindingDB Entry DOI: 10.7270/Q2B859P2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50028442
PNG
(CHEMBL3355118)
Show SMILES C[C@H]1N2C(COc3cc(c(cc23)N(C)C2(C)CN(C)C2)-c2ccccc2F)=NNC1=O
Show InChI InChI=1/C23H26FN5O2/c1-14-22(30)26-25-21-11-31-20-9-16(15-7-5-6-8-17(15)24)18(10-19(20)29(14)21)28(4)23(2)12-27(3)13-23/h5-10,14H,11-13H2,1-4H3,(H,26,30)/t14-/s2
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n/an/a 4n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence ...


J Med Chem 58: 333-46 (2015)


Article DOI: 10.1021/jm5013006
BindingDB Entry DOI: 10.7270/Q2B859P2
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50028435
PNG
(CHEMBL3355123)
Show SMILES C[C@H]1CNCC[C@H]1c1cc2N3[C@H](C)C(=O)NN=C3COc2cc1-c1ccccc1F
Show InChI InChI=1/C23H25FN4O2/c1-13-11-25-8-7-15(13)17-9-20-21(10-18(17)16-5-3-4-6-19(16)24)30-12-22-26-27-23(29)14(2)28(20)22/h3-6,9-10,13-15,25H,7-8,11-12H2,1-2H3,(H,27,29)/t13-,14+,15+/s2
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n/an/a 4n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence ...


J Med Chem 58: 333-46 (2015)


Article DOI: 10.1021/jm5013006
BindingDB Entry DOI: 10.7270/Q2B859P2
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499652
PNG
(CHEMBL3740964)
Show SMILES CCCCCCC(=O)c1ccc(CN2CCC(C2)C(O)=O)cc1
Show InChI InChI=1S/C19H27NO3/c1-2-3-4-5-6-18(21)16-9-7-15(8-10-16)13-20-12-11-17(14-20)19(22)23/h7-10,17H,2-6,11-14H2,1H3,(H,22,23)
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n/an/a 5n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Agonist activity at S1P5 receptor (unknown origin) expressed in CHO cell membranes after 30 mins by GTPgammaS binding based MFB method


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499653
PNG
(CHEMBL3741298)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2F)C1
Show InChI InChI=1S/C18H16Cl2FNO3/c19-15-4-1-11(5-16(15)20)10-25-14-3-2-12(17(21)6-14)7-22-8-13(9-22)18(23)24/h1-6,13H,7-10H2,(H,23,24)
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n/an/a 5n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB ...


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499639
PNG
(CHEMBL3739440)
Show SMILES CCCCCCCCCOc1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C20H31NO3/c1-2-3-4-5-6-7-8-13-24-19-11-9-17(10-12-19)14-21-15-18(16-21)20(22)23/h9-12,18H,2-8,13-16H2,1H3,(H,22,23)
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n/an/a 5n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P1 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB ...


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499654
PNG
(CHEMBL3739878)
Show SMILES CCCCCCCCOc1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C19H29NO3/c1-2-3-4-5-6-7-12-23-18-10-8-16(9-11-18)13-20-14-17(15-20)19(21)22/h8-11,17H,2-7,12-15H2,1H3,(H,21,22)
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n/an/a 5n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB ...


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499637
PNG
(CHEMBL3740093)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)c(F)c2)C1
Show InChI InChI=1S/C18H16Cl2FNO3/c19-14-3-1-12(5-15(14)20)10-25-17-4-2-11(6-16(17)21)7-22-8-13(9-22)18(23)24/h1-6,13H,7-10H2,(H,23,24)
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n/an/a 5n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB ...


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50028432
PNG
(CHEMBL3355126)
Show SMILES CCN1CC[C@H]([C@@H](C)C1)c1cc2N3[C@H](C)C(=O)NN=C3COc2cc1-c1ccccc1F
Show InChI InChI=1/C25H29FN4O2/c1-4-29-10-9-17(15(2)13-29)19-11-22-23(12-20(19)18-7-5-6-8-21(18)26)32-14-24-27-28-25(31)16(3)30(22)24/h5-8,11-12,15-17H,4,9-10,13-14H2,1-3H3,(H,28,31)/t15-,16+,17+/s2
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n/an/a 5n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence ...


J Med Chem 58: 333-46 (2015)


Article DOI: 10.1021/jm5013006
BindingDB Entry DOI: 10.7270/Q2B859P2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50235829
PNG
(CHEMBL4098474)
Show SMILES CC1(C)CCC(=O)Nc2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12
Show InChI InChI=1S/C21H23N5O2/c1-21(2)9-7-17(27)24-16-11-13(5-6-14(16)21)23-20-25-15-8-10-28-18(15)19(26-20)22-12-3-4-12/h5-6,8,10-12H,3-4,7,9H2,1-2H3,(H,24,27)(H2,22,23,25,26)
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n/an/a 5n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged Syk catalytic domain (356 to 635 residues) (unknown origin) using biotin-TYR1 as substrate after 60 mins by TR-FR...


Bioorg Med Chem Lett 26: 5562-5567 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.077
BindingDB Entry DOI: 10.7270/Q2WQ061V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50235828
PNG
(CHEMBL4090753)
Show SMILES CC1(C)OCC(=O)Nc2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12
Show InChI InChI=1S/C20H21N5O3/c1-20(2)13-6-5-12(9-15(13)23-16(26)10-28-20)22-19-24-14-7-8-27-17(14)18(25-19)21-11-3-4-11/h5-9,11H,3-4,10H2,1-2H3,(H,23,26)(H2,21,22,24,25)
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n/an/a 5n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged Syk catalytic domain (356 to 635 residues) (unknown origin) using biotin-TYR1 as substrate after 60 mins by TR-FR...


Bioorg Med Chem Lett 26: 5562-5567 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.077
BindingDB Entry DOI: 10.7270/Q2WQ061V
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499636
PNG
(CHEMBL3741022)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)c(c2)[N+]([O-])=O)C1
Show InChI InChI=1S/C18H16Cl2N2O5/c19-14-3-1-12(5-15(14)20)10-27-17-4-2-11(6-16(17)22(25)26)7-21-8-13(9-21)18(23)24/h1-6,13H,7-10H2,(H,23,24)
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n/an/a 5n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB ...


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50028419
PNG
(CHEMBL3355136)
Show SMILES C[C@H]1CN(C)CC[C@H]1c1cc2N3[C@H](C)C(=O)NN=C3COc2cc1-c1ccc2OCCOc2c1
Show InChI InChI=1/C26H30N4O4/c1-15-13-29(3)7-6-18(15)20-11-21-23(34-14-25-27-28-26(31)16(2)30(21)25)12-19(20)17-4-5-22-24(10-17)33-9-8-32-22/h4-5,10-12,15-16,18H,6-9,13-14H2,1-3H3,(H,28,31)/t15-,16+,18+/s2
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n/an/a 5n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence ...


J Med Chem 58: 333-46 (2015)


Article DOI: 10.1021/jm5013006
BindingDB Entry DOI: 10.7270/Q2B859P2
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499634
PNG
(CHEMBL3741589)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1
Show InChI InChI=1S/C18H17Cl2NO3/c19-16-6-3-13(7-17(16)20)11-24-15-4-1-12(2-5-15)8-21-9-14(10-21)18(22)23/h1-7,14H,8-11H2,(H,22,23)
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n/an/a 6n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB ...


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50235831
PNG
(CHEMBL4093260)
Show SMILES CCNc1nc(Nc2ccc3c(NC(=O)COC3(C)C)c2)nc2ccoc12
Show InChI InChI=1S/C19H21N5O3/c1-4-20-17-16-13(7-8-26-16)23-18(24-17)21-11-5-6-12-14(9-11)22-15(25)10-27-19(12,2)3/h5-9H,4,10H2,1-3H3,(H,22,25)(H2,20,21,23,24)
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n/an/a 6n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged Syk catalytic domain (356 to 635 residues) (unknown origin) using biotin-TYR1 as substrate after 60 mins by TR-FR...


Bioorg Med Chem Lett 26: 5562-5567 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.077
BindingDB Entry DOI: 10.7270/Q2WQ061V
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499642
PNG
(CHEMBL1987998)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3ccccc3)cc2Cl)C1
Show InChI InChI=1S/C18H18ClNO3/c19-17-8-16(23-12-13-4-2-1-3-5-13)7-6-14(17)9-20-10-15(11-20)18(21)22/h1-8,15H,9-12H2,(H,21,22)
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n/an/a 6n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB ...


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499643
PNG
(CHEMBL3742384)
Show SMILES Cc1ccc(cc1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C18H19NO2/c1-13-2-6-15(7-3-13)16-8-4-14(5-9-16)10-19-11-17(12-19)18(20)21/h2-9,17H,10-12H2,1H3,(H,20,21)
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n/an/a 7n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB ...


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50235816
PNG
(CHEMBL4069365)
Show SMILES CC1(C)OCC(=O)Nc2cc(Nc3nc(NCC(F)(F)F)c4occc4n3)ccc12
Show InChI InChI=1S/C19H18F3N5O3/c1-18(2)11-4-3-10(7-13(11)25-14(28)8-30-18)24-17-26-12-5-6-29-15(12)16(27-17)23-9-19(20,21)22/h3-7H,8-9H2,1-2H3,(H,25,28)(H2,23,24,26,27)
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n/an/a 7n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged Syk catalytic domain (356 to 635 residues) (unknown origin) using biotin-TYR1 as substrate after 60 mins by TR-FR...


Bioorg Med Chem Lett 26: 5562-5567 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.077
BindingDB Entry DOI: 10.7270/Q2WQ061V
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50028415
PNG
(CHEMBL3355132)
Show SMILES COc1cccc(c1)-c1cc2OCC3=NNC(=O)[C@@H](C)N3c2cc1[C@@H]1CCN(C)C[C@@H]1C
Show InChI InChI=1/C25H30N4O3/c1-15-13-28(3)9-8-19(15)21-11-22-23(12-20(21)17-6-5-7-18(10-17)31-4)32-14-24-26-27-25(30)16(2)29(22)24/h5-7,10-12,15-16,19H,8-9,13-14H2,1-4H3,(H,27,30)/t15-,16+,19+/s2
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n/an/a 7n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence ...


J Med Chem 58: 333-46 (2015)


Article DOI: 10.1021/jm5013006
BindingDB Entry DOI: 10.7270/Q2B859P2
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499675
PNG
(CHEMBL3739887)
Show SMILES CCCCCCC(=O)c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C18H25NO3/c1-2-3-4-5-6-17(20)15-9-7-14(8-10-15)11-19-12-16(13-19)18(21)22/h7-10,16H,2-6,11-13H2,1H3,(H,21,22)
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n/an/a 7n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Agonist activity at S1P5 receptor (unknown origin) expressed in CHO cell membranes after 30 mins by GTPgammaS binding based MFB method


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499649
PNG
(CHEMBL3740180)
Show SMILES OC(=O)C1CCN(Cc2ccc(cc2)C(=O)Cc2ccc(Cl)c(Cl)c2)C1
Show InChI InChI=1S/C20H19Cl2NO3/c21-17-6-3-14(9-18(17)22)10-19(24)15-4-1-13(2-5-15)11-23-8-7-16(12-23)20(25)26/h1-6,9,16H,7-8,10-12H2,(H,25,26)
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n/an/a 8n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Agonist activity at S1P5 receptor (unknown origin) expressed in CHO cell membranes after 30 mins by GTPgammaS binding based MFB method


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499672
PNG
(CHEMBL3741988)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)C(=O)Cc2ccc(Cl)c(Cl)c2)C1
Show InChI InChI=1S/C19H17Cl2NO3/c20-16-6-3-13(7-17(16)21)8-18(23)14-4-1-12(2-5-14)9-22-10-15(11-22)19(24)25/h1-7,15H,8-11H2,(H,24,25)
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n/an/a 8n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Agonist activity at S1P5 receptor (unknown origin) expressed in CHO cell membranes after 30 mins by GTPgammaS binding based MFB method


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50235830
PNG
(CHEMBL2006765)
Show SMILES CCCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1
Show InChI InChI=1S/C18H19F3N6O/c1-2-8-23-16(28)11-3-5-12(6-4-11)25-17-26-14-13(7-9-22-14)15(27-17)24-10-18(19,20)21/h3-7,9H,2,8,10H2,1H3,(H,23,28)(H3,22,24,25,26,27)
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n/an/a 8n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibition of Syk (unknown origin) after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5562-5567 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.077
BindingDB Entry DOI: 10.7270/Q2WQ061V
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50028413
PNG
(CHEMBL3355130)
Show SMILES C[C@H]1CN(C)CC[C@H]1c1cc2N3[C@H](C)C(=O)NN=C3COc2cc1-c1ccccc1C
Show InChI InChI=1/C25H30N4O2/c1-15-7-5-6-8-18(15)21-12-23-22(11-20(21)19-9-10-28(4)13-16(19)2)29-17(3)25(30)27-26-24(29)14-31-23/h5-8,11-12,16-17,19H,9-10,13-14H2,1-4H3,(H,27,30)/t16-,17+,19+/s2
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n/an/a 8n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence ...


J Med Chem 58: 333-46 (2015)


Article DOI: 10.1021/jm5013006
BindingDB Entry DOI: 10.7270/Q2B859P2
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499671
PNG
(CHEMBL3742033)
Show SMILES Cc1cc(OCc2ccccc2)ccc1CN1CC(C1)C(O)=O
Show InChI InChI=1S/C19H21NO3/c1-14-9-18(23-13-15-5-3-2-4-6-15)8-7-16(14)10-20-11-17(12-20)19(21)22/h2-9,17H,10-13H2,1H3,(H,21,22)
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n/an/a 8n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB ...


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50499647
PNG
(CHEMBL3741496)
Show SMILES CCCCCCCOc1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C18H27NO3/c1-2-3-4-5-6-11-22-17-9-7-15(8-10-17)12-19-13-16(14-19)18(20)21/h7-10,16H,2-6,11-14H2,1H3,(H,20,21)
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n/an/a 9n/an/an/an/an/an/a



AbbVie Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB ...


J Med Chem 58: 9154-70 (2015)

More data for this
Ligand-Target Pair
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