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PubMed code 26924461

Compile data set for download or QSAR
Found 45 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
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50156672
PNG
(CHEMBL3794064)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccc2)C1
Show InChI InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(14-4-2-1-3-5-14)28-33-19(17)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)
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n/an/a 1.80E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp method


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50156672
PNG
(CHEMBL3794064)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccc2)C1
Show InChI InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(14-4-2-1-3-5-14)28-33-19(17)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50156672
PNG
(CHEMBL3794064)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccc2)C1
Show InChI InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(14-4-2-1-3-5-14)28-33-19(17)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50156672
PNG
(CHEMBL3794064)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccc2)C1
Show InChI InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(14-4-2-1-3-5-14)28-33-19(17)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50156672
PNG
(CHEMBL3794064)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccc2)C1
Show InChI InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(14-4-2-1-3-5-14)28-33-19(17)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50156672
PNG
(CHEMBL3794064)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccc2)C1
Show InChI InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(14-4-2-1-3-5-14)28-33-19(17)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin)


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50156672
PNG
(CHEMBL3794064)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccc2)C1
Show InChI InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(14-4-2-1-3-5-14)28-33-19(17)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50156672
PNG
(CHEMBL3794064)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccc2)C1
Show InChI InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(14-4-2-1-3-5-14)28-33-19(17)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50164488
PNG
(CHEMBL3799693)
Show SMILES CCCc1c(noc1-c1ccccc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C25H24N4O4/c1-2-6-20-21(27-32-22(20)17-7-4-3-5-8-17)24-26-23(28-33-24)18-11-9-16(10-12-18)13-29-14-19(15-29)25(30)31/h3-5,7-12,19H,2,6,13-15H2,1H3,(H,30,31)
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n/an/an/an/a 0.440n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50164489
PNG
(CHEMBL3800595)
Show SMILES CCc1c(noc1-c1ccccc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C24H22N4O4/c1-2-19-20(26-31-21(19)16-6-4-3-5-7-16)23-25-22(27-32-23)17-10-8-15(9-11-17)12-28-13-18(14-28)24(29)30/h3-11,18H,2,12-14H2,1H3,(H,29,30)
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n/an/an/an/a 1.60n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50164503
PNG
(CHEMBL3800257)
Show SMILES CCCc1c(noc1-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1)-c1ccccc1
Show InChI InChI=1S/C25H24N4O4/c1-2-6-20-21(17-7-4-3-5-8-17)27-32-22(20)24-26-23(28-33-24)18-11-9-16(10-12-18)13-29-14-19(15-29)25(30)31/h3-5,7-12,19H,2,6,13-15H2,1H3,(H,30,31)
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n/an/an/an/a 0.440n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50164493
PNG
(CHEMBL3800513)
Show SMILES CC(C)c1c(noc1-c1ccccc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C25H24N4O4/c1-15(2)20-21(27-32-22(20)17-6-4-3-5-7-17)24-26-23(28-33-24)18-10-8-16(9-11-18)12-29-13-19(14-29)25(30)31/h3-11,15,19H,12-14H2,1-2H3,(H,30,31)
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n/an/an/an/a 5.10E+3n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50164498
PNG
(CHEMBL3798735)
Show SMILES CC(F)(F)c1c(noc1-c1ccccc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C24H20F2N4O4/c1-24(25,26)18-19(28-33-20(18)15-5-3-2-4-6-15)22-27-21(29-34-22)16-9-7-14(8-10-16)11-30-12-17(13-30)23(31)32/h2-10,17H,11-13H2,1H3,(H,31,32)
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n/an/an/an/a 1.90E+3n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50156672
PNG
(CHEMBL3794064)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccc2)C1
Show InChI InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(14-4-2-1-3-5-14)28-33-19(17)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)
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n/an/an/an/a 0.270n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Induction of internalization of C-terminal GFP-fused human S1P1 receptor expressed in CHO cell membranes after 50 mins


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50164496
PNG
(CHEMBL3798784)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2noc(c2-c2ccccc2)-c2ccccc2)C1
Show InChI InChI=1S/C28H22N4O4/c33-28(34)22-16-32(17-22)15-18-11-13-21(14-12-18)26-29-27(36-31-26)24-23(19-7-3-1-4-8-19)25(35-30-24)20-9-5-2-6-10-20/h1-14,22H,15-17H2,(H,33,34)
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n/an/an/an/a 130n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50164502
PNG
(CHEMBL3799276)
Show SMILES Cc1c(noc1-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1)-c1ccccc1
Show InChI InChI=1S/C23H20N4O4/c1-14-19(16-5-3-2-4-6-16)25-30-20(14)22-24-21(26-31-22)17-9-7-15(8-10-17)11-27-12-18(13-27)23(28)29/h2-10,18H,11-13H2,1H3,(H,28,29)
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n/an/an/an/a 9.20E+3n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50164490
PNG
(CHEMBL3800122)
Show SMILES Cc1c(noc1-c1ccccc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H20N4O4/c1-14-19(25-30-20(14)16-5-3-2-4-6-16)22-24-21(26-31-22)17-9-7-15(8-10-17)11-27-12-18(13-27)23(28)29/h2-10,18H,11-13H2,1H3,(H,28,29)
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n/an/an/an/a 5n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50164496
PNG
(CHEMBL3798784)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2noc(c2-c2ccccc2)-c2ccccc2)C1
Show InChI InChI=1S/C28H22N4O4/c33-28(34)22-16-32(17-22)15-18-11-13-21(14-12-18)26-29-27(36-31-26)24-23(19-7-3-1-4-8-19)25(35-30-24)20-9-5-2-6-10-20/h1-14,22H,15-17H2,(H,33,34)
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n/an/an/an/a 0.990n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50164498
PNG
(CHEMBL3798735)
Show SMILES CC(F)(F)c1c(noc1-c1ccccc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C24H20F2N4O4/c1-24(25,26)18-19(28-33-20(18)15-5-3-2-4-6-15)22-27-21(29-34-22)16-9-7-14(8-10-16)11-30-12-17(13-30)23(31)32/h2-10,17H,11-13H2,1H3,(H,31,32)
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n/an/an/an/a 0.540n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50164489
PNG
(CHEMBL3800595)
Show SMILES CCc1c(noc1-c1ccccc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C24H22N4O4/c1-2-19-20(26-31-21(19)16-6-4-3-5-7-16)23-25-22(27-32-23)17-10-8-15(9-11-17)12-28-13-18(14-28)24(29)30/h3-11,18H,2,12-14H2,1H3,(H,29,30)
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50164503
PNG
(CHEMBL3800257)
Show SMILES CCCc1c(noc1-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1)-c1ccccc1
Show InChI InChI=1S/C25H24N4O4/c1-2-6-20-21(17-7-4-3-5-8-17)27-32-22(20)24-26-23(28-33-24)18-11-9-16(10-12-18)13-29-14-19(15-29)25(30)31/h3-5,7-12,19H,2,6,13-15H2,1H3,(H,30,31)
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n/an/an/an/a 1.00E+3n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50164495
PNG
(CHEMBL3798531)
Show SMILES CC(C)(C)c1c(noc1-c1ccccc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C26H26N4O4/c1-26(2,3)20-21(28-33-22(20)17-7-5-4-6-8-17)24-27-23(29-34-24)18-11-9-16(10-12-18)13-30-14-19(15-30)25(31)32/h4-12,19H,13-15H2,1-3H3,(H,31,32)
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50164500
PNG
(CHEMBL3800091)
Show SMILES CC(C)Cc1onc(-c2nc(no2)-c2ccc(CN3CC(C3)C(O)=O)cc2)c1C(F)(F)F
Show InChI InChI=1S/C21H21F3N4O4/c1-11(2)7-15-16(21(22,23)24)17(26-31-15)19-25-18(27-32-19)13-5-3-12(4-6-13)8-28-9-14(10-28)20(29)30/h3-6,11,14H,7-10H2,1-2H3,(H,29,30)
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n/an/an/an/a 0.390n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50164491
PNG
(CHEMBL3799501)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2cc(on2)-c2ccccc2)C1
Show InChI InChI=1S/C22H18N4O4/c27-22(28)17-12-26(13-17)11-14-6-8-16(9-7-14)20-23-21(30-25-20)18-10-19(29-24-18)15-4-2-1-3-5-15/h1-10,17H,11-13H2,(H,27,28)
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50164490
PNG
(CHEMBL3800122)
Show SMILES Cc1c(noc1-c1ccccc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H20N4O4/c1-14-19(25-30-20(14)16-5-3-2-4-6-16)22-24-21(26-31-22)17-9-7-15(8-10-17)11-27-12-18(13-27)23(28)29/h2-10,18H,11-13H2,1H3,(H,28,29)
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50164488
PNG
(CHEMBL3799693)
Show SMILES CCCc1c(noc1-c1ccccc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C25H24N4O4/c1-2-6-20-21(27-32-22(20)17-7-4-3-5-8-17)24-26-23(28-33-24)18-11-9-16(10-12-18)13-29-14-19(15-29)25(30)31/h3-5,7-12,19H,2,6,13-15H2,1H3,(H,30,31)
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50156672
PNG
(CHEMBL3794064)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccc2)C1
Show InChI InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(14-4-2-1-3-5-14)28-33-19(17)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM23165
PNG
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1 |r|
Show InChI InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m0/s1
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n/an/an/an/a 0.280n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Induction of internalization of C-terminal GFP-fused human S1P1 receptor expressed in CHO cell membranes after 50 mins


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50164502
PNG
(CHEMBL3799276)
Show SMILES Cc1c(noc1-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1)-c1ccccc1
Show InChI InChI=1S/C23H20N4O4/c1-14-19(16-5-3-2-4-6-16)25-30-20(14)22-24-21(26-31-22)17-9-7-15(8-10-17)11-27-12-18(13-27)23(28)29/h2-10,18H,11-13H2,1H3,(H,28,29)
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50164487
PNG
(CHEMBL3799701)
Show SMILES CCCCc1c(noc1-c1ccccc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C26H26N4O4/c1-2-3-9-21-22(28-33-23(21)18-7-5-4-6-8-18)25-27-24(29-34-25)19-12-10-17(11-13-19)14-30-15-20(16-30)26(31)32/h4-8,10-13,20H,2-3,9,14-16H2,1H3,(H,31,32)
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50164497
PNG
(CHEMBL3800349)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2noc(c2C(F)(F)F)-c2ccccc2)C1
Show InChI InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(28-33-19(17)14-4-2-1-3-5-14)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)
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n/an/an/an/a 4.10E+3n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50164494
PNG
(CHEMBL3798775)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2noc(c2C2CC2)-c2ccccc2)C1
Show InChI InChI=1S/C25H22N4O4/c30-25(31)19-13-29(14-19)12-15-6-8-18(9-7-15)23-26-24(33-28-23)21-20(16-10-11-16)22(32-27-21)17-4-2-1-3-5-17/h1-9,16,19H,10-14H2,(H,30,31)
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50164501
PNG
(CHEMBL3798560)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2cc(no2)-c2ccccc2)C1
Show InChI InChI=1S/C22H18N4O4/c27-22(28)17-12-26(13-17)11-14-6-8-16(9-7-14)20-23-21(30-25-20)19-10-18(24-29-19)15-4-2-1-3-5-15/h1-10,17H,11-13H2,(H,27,28)
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50164491
PNG
(CHEMBL3799501)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2cc(on2)-c2ccccc2)C1
Show InChI InChI=1S/C22H18N4O4/c27-22(28)17-12-26(13-17)11-14-6-8-16(9-7-14)20-23-21(30-25-20)18-10-19(29-24-18)15-4-2-1-3-5-15/h1-10,17H,11-13H2,(H,27,28)
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50164492
PNG
(CHEMBL3797415)
Show SMILES CC(C)Cc1c(noc1-c1ccccc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C26H26N4O4/c1-16(2)12-21-22(28-33-23(21)18-6-4-3-5-7-18)25-27-24(29-34-25)19-10-8-17(9-11-19)13-30-14-20(15-30)26(31)32/h3-11,16,20H,12-15H2,1-2H3,(H,31,32)
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n/an/an/an/a 0.560n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50164493
PNG
(CHEMBL3800513)
Show SMILES CC(C)c1c(noc1-c1ccccc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C25H24N4O4/c1-15(2)20-21(27-32-22(20)17-6-4-3-5-7-17)24-26-23(28-33-24)18-10-8-16(9-11-18)12-29-13-19(14-29)25(30)31/h3-11,15,19H,12-14H2,1-2H3,(H,30,31)
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50164487
PNG
(CHEMBL3799701)
Show SMILES CCCCc1c(noc1-c1ccccc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C26H26N4O4/c1-2-3-9-21-22(28-33-23(21)18-7-5-4-6-8-18)25-27-24(29-34-25)19-12-10-17(11-13-19)14-30-15-20(16-30)26(31)32/h4-8,10-13,20H,2-3,9,14-16H2,1H3,(H,31,32)
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n/an/an/an/a 0.270n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50164500
PNG
(CHEMBL3800091)
Show SMILES CC(C)Cc1onc(-c2nc(no2)-c2ccc(CN3CC(C3)C(O)=O)cc2)c1C(F)(F)F
Show InChI InChI=1S/C21H21F3N4O4/c1-11(2)7-15-16(21(22,23)24)17(26-31-15)19-25-18(27-32-19)13-5-3-12(4-6-13)8-28-9-14(10-28)20(29)30/h3-6,11,14H,7-10H2,1-2H3,(H,29,30)
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50164499
PNG
(CHEMBL3797951)
Show SMILES CCCc1c(CC(C)C)onc1-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H28N4O4/c1-4-5-18-19(10-14(2)3)30-25-20(18)22-24-21(26-31-22)16-8-6-15(7-9-16)11-27-12-17(13-27)23(28)29/h6-9,14,17H,4-5,10-13H2,1-3H3,(H,28,29)
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n/an/an/an/a 850n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50164494
PNG
(CHEMBL3798775)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2noc(c2C2CC2)-c2ccccc2)C1
Show InChI InChI=1S/C25H22N4O4/c30-25(31)19-13-29(14-19)12-15-6-8-18(9-7-15)23-26-24(33-28-23)21-20(16-10-11-16)22(32-27-21)17-4-2-1-3-5-17/h1-9,16,19H,10-14H2,(H,30,31)
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n/an/an/an/a 1.80E+3n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50164492
PNG
(CHEMBL3797415)
Show SMILES CC(C)Cc1c(noc1-c1ccccc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C26H26N4O4/c1-16(2)12-21-22(28-33-23(21)18-6-4-3-5-7-18)25-27-24(29-34-25)19-10-8-17(9-11-19)13-30-14-20(15-30)26(31)32/h3-11,16,20H,12-15H2,1-2H3,(H,31,32)
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n/an/an/an/a 730n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50156672
PNG
(CHEMBL3794064)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccc2)C1
Show InChI InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(14-4-2-1-3-5-14)28-33-19(17)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)
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n/an/an/an/a 0.470n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50164495
PNG
(CHEMBL3798531)
Show SMILES CC(C)(C)c1c(noc1-c1ccccc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C26H26N4O4/c1-26(2,3)20-21(28-33-22(20)17-7-5-4-6-8-17)24-27-23(29-34-24)18-11-9-16(10-12-18)13-30-14-19(15-30)25(31)32/h4-12,19H,13-15H2,1-3H3,(H,31,32)
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n/an/an/an/a 2.60E+3n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50164497
PNG
(CHEMBL3800349)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2noc(c2C(F)(F)F)-c2ccccc2)C1
Show InChI InChI=1S/C23H17F3N4O4/c24-23(25,26)17-18(28-33-19(17)14-4-2-1-3-5-14)21-27-20(29-34-21)15-8-6-13(7-9-15)10-30-11-16(12-30)22(31)32/h1-9,16H,10-12H2,(H,31,32)
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n/an/an/an/a 0.980n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50164499
PNG
(CHEMBL3797951)
Show SMILES CCCc1c(CC(C)C)onc1-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H28N4O4/c1-4-5-18-19(10-14(2)3)30-25-20(18)22-24-21(26-31-22)16-8-6-15(7-9-16)11-27-12-17(13-27)23(28)29/h6-9,14,17H,4-5,10-13H2,1-3H3,(H,28,29)
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n/an/an/an/a 0.300n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay


J Med Chem 59: 2820-40 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6N0K
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%