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PubMed code 27055941

Compile data set for download or QSAR
Found 19 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
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50156671
PNG
(CHEMBL3794145)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccn2)C1
Show InChI InChI=1S/C22H16F3N5O4/c23-22(24,25)16-17(15-3-1-2-8-26-15)28-33-18(16)20-27-19(29-34-20)13-6-4-12(5-7-13)9-30-10-14(11-30)21(31)32/h1-8,14H,9-11H2,(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)


Bioorg Med Chem Lett 26: 2470-4 (2016)


BindingDB Entry DOI: 10.7270/Q23T9K3M
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50156671
PNG
(CHEMBL3794145)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccn2)C1
Show InChI InChI=1S/C22H16F3N5O4/c23-22(24,25)16-17(15-3-1-2-8-26-15)28-33-18(16)20-27-19(29-34-20)13-6-4-12(5-7-13)9-30-10-14(11-30)21(31)32/h1-8,14H,9-11H2,(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)


Bioorg Med Chem Lett 26: 2470-4 (2016)


BindingDB Entry DOI: 10.7270/Q23T9K3M
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50156671
PNG
(CHEMBL3794145)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccn2)C1
Show InChI InChI=1S/C22H16F3N5O4/c23-22(24,25)16-17(15-3-1-2-8-26-15)28-33-18(16)20-27-19(29-34-20)13-6-4-12(5-7-13)9-30-10-14(11-30)21(31)32/h1-8,14H,9-11H2,(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)


Bioorg Med Chem Lett 26: 2470-4 (2016)


BindingDB Entry DOI: 10.7270/Q23T9K3M
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50156671
PNG
(CHEMBL3794145)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccn2)C1
Show InChI InChI=1S/C22H16F3N5O4/c23-22(24,25)16-17(15-3-1-2-8-26-15)28-33-18(16)20-27-19(29-34-20)13-6-4-12(5-7-13)9-30-10-14(11-30)21(31)32/h1-8,14H,9-11H2,(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)


Bioorg Med Chem Lett 26: 2470-4 (2016)


BindingDB Entry DOI: 10.7270/Q23T9K3M
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50156671
PNG
(CHEMBL3794145)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccn2)C1
Show InChI InChI=1S/C22H16F3N5O4/c23-22(24,25)16-17(15-3-1-2-8-26-15)28-33-18(16)20-27-19(29-34-20)13-6-4-12(5-7-13)9-30-10-14(11-30)21(31)32/h1-8,14H,9-11H2,(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)


Bioorg Med Chem Lett 26: 2470-4 (2016)


BindingDB Entry DOI: 10.7270/Q23T9K3M
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50156671
PNG
(CHEMBL3794145)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccn2)C1
Show InChI InChI=1S/C22H16F3N5O4/c23-22(24,25)16-17(15-3-1-2-8-26-15)28-33-18(16)20-27-19(29-34-20)13-6-4-12(5-7-13)9-30-10-14(11-30)21(31)32/h1-8,14H,9-11H2,(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)


Bioorg Med Chem Lett 26: 2470-4 (2016)


BindingDB Entry DOI: 10.7270/Q23T9K3M
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50156671
PNG
(CHEMBL3794145)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccn2)C1
Show InChI InChI=1S/C22H16F3N5O4/c23-22(24,25)16-17(15-3-1-2-8-26-15)28-33-18(16)20-27-19(29-34-20)13-6-4-12(5-7-13)9-30-10-14(11-30)21(31)32/h1-8,14H,9-11H2,(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)


Bioorg Med Chem Lett 26: 2470-4 (2016)


BindingDB Entry DOI: 10.7270/Q23T9K3M
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50156675
PNG
(CHEMBL3793394)
Show SMILES CC(C)c1c(noc1-c1ccccn1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C24H23N5O4/c1-14(2)19-20(27-32-21(19)18-5-3-4-10-25-18)23-26-22(28-33-23)16-8-6-15(7-9-16)11-29-12-17(13-29)24(30)31/h3-10,14,17H,11-13H2,1-2H3,(H,30,31)
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n/an/an/an/a 8.20E+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 assessed as stimulation of [35S]GTPgamma binding incubated ...


Bioorg Med Chem Lett 26: 2470-4 (2016)


BindingDB Entry DOI: 10.7270/Q23T9K3M
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50156676
PNG
(CHEMBL3793185)
Show SMILES CCCc1c(noc1-c1ccccn1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C24H23N5O4/c1-2-5-18-20(27-32-21(18)19-6-3-4-11-25-19)23-26-22(28-33-23)16-9-7-15(8-10-16)12-29-13-17(14-29)24(30)31/h3-4,6-11,17H,2,5,12-14H2,1H3,(H,30,31)
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n/an/an/an/a 2.10E+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 assessed as stimulation of [35S]GTPgamma binding incubated ...


Bioorg Med Chem Lett 26: 2470-4 (2016)


BindingDB Entry DOI: 10.7270/Q23T9K3M
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50156676
PNG
(CHEMBL3793185)
Show SMILES CCCc1c(noc1-c1ccccn1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C24H23N5O4/c1-2-5-18-20(27-32-21(18)19-6-3-4-11-25-19)23-26-22(28-33-23)16-9-7-15(8-10-16)12-29-13-17(14-29)24(30)31/h3-4,6-11,17H,2,5,12-14H2,1H3,(H,30,31)
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n/an/an/an/a 0.820n/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 assessed as stimulation of [35S]GTPgamma binding incubated for 45 mins by liq...


Bioorg Med Chem Lett 26: 2470-4 (2016)


BindingDB Entry DOI: 10.7270/Q23T9K3M
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50156675
PNG
(CHEMBL3793394)
Show SMILES CC(C)c1c(noc1-c1ccccn1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C24H23N5O4/c1-14(2)19-20(27-32-21(19)18-5-3-4-10-25-18)23-26-22(28-33-23)16-8-6-15(7-9-16)11-29-12-17(13-29)24(30)31/h3-10,14,17H,11-13H2,1-2H3,(H,30,31)
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n/an/an/an/a 1n/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 assessed as stimulation of [35S]GTPgamma binding incubated for 45 mins by liq...


Bioorg Med Chem Lett 26: 2470-4 (2016)


BindingDB Entry DOI: 10.7270/Q23T9K3M
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50156671
PNG
(CHEMBL3794145)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccn2)C1
Show InChI InChI=1S/C22H16F3N5O4/c23-22(24,25)16-17(15-3-1-2-8-26-15)28-33-18(16)20-27-19(29-34-20)13-6-4-12(5-7-13)9-30-10-14(11-30)21(31)32/h1-8,14H,9-11H2,(H,31,32)
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n/an/an/an/a 0.710n/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 assessed as stimulation of [35S]GTPgamma binding incubated for 45 mins by liq...


Bioorg Med Chem Lett 26: 2470-4 (2016)


BindingDB Entry DOI: 10.7270/Q23T9K3M
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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n/an/an/an/a 1.60E+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 assessed as stimulation of [35S]GTPgamma binding incubated ...


Bioorg Med Chem Lett 26: 2470-4 (2016)


BindingDB Entry DOI: 10.7270/Q23T9K3M
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50156677
PNG
(CHEMBL3792704)
Show SMILES CCc1c(noc1-c1ccccn1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H21N5O4/c1-2-17-19(26-31-20(17)18-5-3-4-10-24-18)22-25-21(27-32-22)15-8-6-14(7-9-15)11-28-12-16(13-28)23(29)30/h3-10,16H,2,11-13H2,1H3,(H,29,30)
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n/an/an/an/a 3.40n/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 assessed as stimulation of [35S]GTPgamma binding incubated for 45 mins by liq...


Bioorg Med Chem Lett 26: 2470-4 (2016)


BindingDB Entry DOI: 10.7270/Q23T9K3M
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50156677
PNG
(CHEMBL3792704)
Show SMILES CCc1c(noc1-c1ccccn1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H21N5O4/c1-2-17-19(26-31-20(17)18-5-3-4-10-24-18)22-25-21(27-32-22)15-8-6-14(7-9-15)11-28-12-16(13-28)23(29)30/h3-10,16H,2,11-13H2,1H3,(H,29,30)
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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 assessed as stimulation of [35S]GTPgamma binding incubated ...


Bioorg Med Chem Lett 26: 2470-4 (2016)


BindingDB Entry DOI: 10.7270/Q23T9K3M
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50156674
PNG
(CHEMBL3793145)
Show SMILES CCCc1c(noc1-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1)-c1ccccn1
Show InChI InChI=1S/C24H23N5O4/c1-2-5-18-20(19-6-3-4-11-25-19)27-32-21(18)23-26-22(28-33-23)16-9-7-15(8-10-16)12-29-13-17(14-29)24(30)31/h3-4,6-11,17H,2,5,12-14H2,1H3,(H,30,31)
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n/an/an/an/a 630n/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 assessed as stimulation of [35S]GTPgamma binding incubated ...


Bioorg Med Chem Lett 26: 2470-4 (2016)


BindingDB Entry DOI: 10.7270/Q23T9K3M
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50156674
PNG
(CHEMBL3793145)
Show SMILES CCCc1c(noc1-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1)-c1ccccn1
Show InChI InChI=1S/C24H23N5O4/c1-2-5-18-20(19-6-3-4-11-25-19)27-32-21(18)23-26-22(28-33-23)16-9-7-15(8-10-16)12-29-13-17(14-29)24(30)31/h3-4,6-11,17H,2,5,12-14H2,1H3,(H,30,31)
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n/an/an/an/a 0.210n/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 assessed as stimulation of [35S]GTPgamma binding incubated for 45 mins by liq...


Bioorg Med Chem Lett 26: 2470-4 (2016)


BindingDB Entry DOI: 10.7270/Q23T9K3M
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 assessed as stimulation of [35S]GTPgamma binding incubated for 45 mins by liq...


Bioorg Med Chem Lett 26: 2470-4 (2016)


BindingDB Entry DOI: 10.7270/Q23T9K3M
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50156671
PNG
(CHEMBL3794145)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2onc(c2C(F)(F)F)-c2ccccn2)C1
Show InChI InChI=1S/C22H16F3N5O4/c23-22(24,25)16-17(15-3-1-2-8-26-15)28-33-18(16)20-27-19(29-34-20)13-6-4-12(5-7-13)9-30-10-14(11-30)21(31)32/h1-8,14H,9-11H2,(H,31,32)
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n/an/an/an/a 2.90E+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 assessed as stimulation of [35S]GTPgamma binding incubated ...


Bioorg Med Chem Lett 26: 2470-4 (2016)


BindingDB Entry DOI: 10.7270/Q23T9K3M
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%