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Compile Data Set for Download or QSAR

Found 54 hits with Last Name = 'mills' and Initial = 'd'   
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
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8296
PNG
(3-(2,4-dichlorophenyl)-4-(1-methyl-1H-indol-3-yl)-...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2ccc(Cl)cc2Cl)c2ccccc12
Show InChI InChI=1S/C19H12Cl2N2O2/c1-23-9-13(11-4-2-3-5-15(11)23)17-16(18(24)22-19(17)25)12-7-6-10(20)8-14(12)21/h2-9H,1H3,(H,22,24,25)
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PubMed
9.10 -45.4 34.3n/an/an/an/a7.022



SmithKline Beecham Pharmaceuticals



Assay Description
In vitro kinase inhibition assay using purified GSK-3 alpha from insect cells, was incubated at room temperature with substrate, and test compounds i...


Chem Biol 7: 793-803 (2000)


Article DOI: 10.1021/jm701185v
BindingDB Entry DOI: 10.7270/Q2M32T0X
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8297
PNG
(3-[(3-chloro-4-hydroxyphenyl)amino]-4-(2-nitrophen...)
Show SMILES Oc1ccc(NC2=C(C(=O)NC2=O)c2ccccc2N(=O)=O)cc1Cl
Show InChI InChI=1S/C16H10ClN3O5/c17-10-7-8(5-6-12(10)21)18-14-13(15(22)19-16(14)23)9-3-1-2-4-11(9)20(24)25/h1-7,21H,(H2,18,19,22,23)
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30.8 -42.4 77.5n/an/an/an/a7.022



SmithKline Beecham Pharmaceuticals



Assay Description
In vitro kinase inhibition assay using purified GSK-3 alpha from insect cells, was incubated at room temperature with substrate, and test compounds i...


Chem Biol 7: 793-803 (2000)


Article DOI: 10.1021/jm701185v
BindingDB Entry DOI: 10.7270/Q2M32T0X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50041691
PNG
(CHEMBL3358920)
Show SMILES OC(=O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(c3)C(F)(F)F)cc21
Show InChI InChI=1/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/s2
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n/an/a 1.90n/an/an/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Induction of internalization of HA-tagged human S1P1 receptor expressed in CHO cells


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8288
PNG
(3-(2,3-dihydro-1H-indol-1-yl)-4-(2-nitrophenyl)-2,...)
Show SMILES O=C1NC(=O)C(=C1N1CCc2ccccc12)c1ccccc1N(=O)=O
Show InChI InChI=1S/C18H13N3O4/c22-17-15(12-6-2-4-8-14(12)21(24)25)16(18(23)19-17)20-10-9-11-5-1-3-7-13(11)20/h1-8H,9-10H2,(H,19,22,23)
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n/an/a 131n/an/an/an/a7.022



SmithKline Beecham Pharmaceuticals



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Chem Biol 7: 793-803 (2000)


Article DOI: 10.1021/jm701185v
BindingDB Entry DOI: 10.7270/Q2M32T0X
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8290
PNG
(3-(2,3-dihydro-1H-indol-1-yl)-4-(3-nitrophenyl)-2,...)
Show SMILES O=C1NC(=O)C(=C1N1CCc2ccccc12)c1cccc(c1)N(=O)=O
Show InChI InChI=1S/C18H13N3O4/c22-17-15(12-5-3-6-13(10-12)21(24)25)16(18(23)19-17)20-9-8-11-4-1-2-7-14(11)20/h1-7,10H,8-9H2,(H,19,22,23)
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n/an/a 161n/an/an/an/a7.022



SmithKline Beecham Pharmaceuticals



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Chem Biol 7: 793-803 (2000)


Article DOI: 10.1021/jm701185v
BindingDB Entry DOI: 10.7270/Q2M32T0X
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8287
PNG
(3-(2,3-dihydro-1H-indol-1-yl)-4-(2-methoxyphenyl)-...)
Show SMILES COc1ccccc1C1=C(N2CCc3ccccc23)C(=O)NC1=O
Show InChI InChI=1S/C19H16N2O3/c1-24-15-9-5-3-7-13(15)16-17(19(23)20-18(16)22)21-11-10-12-6-2-4-8-14(12)21/h2-9H,10-11H2,1H3,(H,20,22,23)
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n/an/a 187n/an/an/an/a7.022



SmithKline Beecham Pharmaceuticals



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Chem Biol 7: 793-803 (2000)


Article DOI: 10.1021/jm701185v
BindingDB Entry DOI: 10.7270/Q2M32T0X
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8286
PNG
(3-(2-chlorophenyl)-4-(2,3-dihydro-1H-indol-1-yl)-2...)
Show SMILES Clc1ccccc1C1=C(N2CCc3ccccc23)C(=O)NC1=O
Show InChI InChI=1S/C18H13ClN2O2/c19-13-7-3-2-6-12(13)15-16(18(23)20-17(15)22)21-10-9-11-5-1-4-8-14(11)21/h1-8H,9-10H2,(H,20,22,23)
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n/an/a 337n/an/an/an/a7.022



SmithKline Beecham Pharmaceuticals



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Chem Biol 7: 793-803 (2000)


Article DOI: 10.1021/jm701185v
BindingDB Entry DOI: 10.7270/Q2M32T0X
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8289
PNG
(3-(3-chlorophenyl)-4-(2,3-dihydro-1H-indol-1-yl)-2...)
Show SMILES Clc1cccc(c1)C1=C(N2CCc3ccccc23)C(=O)NC1=O
Show InChI InChI=1S/C18H13ClN2O2/c19-13-6-3-5-12(10-13)15-16(18(23)20-17(15)22)21-9-8-11-4-1-2-7-14(11)21/h1-7,10H,8-9H2,(H,20,22,23)
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n/an/a 460n/an/an/an/a7.022



SmithKline Beecham Pharmaceuticals



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Chem Biol 7: 793-803 (2000)


Article DOI: 10.1021/jm701185v
BindingDB Entry DOI: 10.7270/Q2M32T0X
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8292
PNG
(3-(2,3-dihydro-1H-indol-1-yl)-4-(4-methoxyphenyl)-...)
Show SMILES COc1ccc(cc1)C1=C(N2CCc3ccccc23)C(=O)NC1=O
Show InChI InChI=1S/C19H16N2O3/c1-24-14-8-6-13(7-9-14)16-17(19(23)20-18(16)22)21-11-10-12-4-2-3-5-15(12)21/h2-9H,10-11H2,1H3,(H,20,22,23)
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n/an/a 694n/an/an/an/a7.022



SmithKline Beecham Pharmaceuticals



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Chem Biol 7: 793-803 (2000)


Article DOI: 10.1021/jm701185v
BindingDB Entry DOI: 10.7270/Q2M32T0X
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8284
PNG
(3-[methyl(phenyl)amino]-4-(3-nitrophenyl)-2,5-dihy...)
Show SMILES CN(C1=C(C(=O)NC1=O)c1cccc(c1)N(=O)=O)c1ccccc1
Show InChI InChI=1S/C17H13N3O4/c1-19(12-7-3-2-4-8-12)15-14(16(21)18-17(15)22)11-6-5-9-13(10-11)20(23)24/h2-10H,1H3,(H,18,21,22)
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n/an/a 1.40E+3n/an/an/an/a7.022



SmithKline Beecham Pharmaceuticals



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Chem Biol 7: 793-803 (2000)


Article DOI: 10.1021/jm701185v
BindingDB Entry DOI: 10.7270/Q2M32T0X
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8291
PNG
(3-(4-chlorophenyl)-4-(2,3-dihydro-1H-indol-1-yl)-2...)
Show SMILES Clc1ccc(cc1)C1=C(N2CCc3ccccc23)C(=O)NC1=O
Show InChI InChI=1S/C18H13ClN2O2/c19-13-7-5-12(6-8-13)15-16(18(23)20-17(15)22)21-10-9-11-3-1-2-4-14(11)21/h1-8H,9-10H2,(H,20,22,23)
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n/an/a 1.41E+3n/an/an/an/a7.022



SmithKline Beecham Pharmaceuticals



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Chem Biol 7: 793-803 (2000)


Article DOI: 10.1021/jm701185v
BindingDB Entry DOI: 10.7270/Q2M32T0X
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8285
PNG
(3-(4-chlorophenyl)-4-[methyl(phenyl)amino]-2,5-dih...)
Show SMILES CN(C1=C(C(=O)NC1=O)c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C17H13ClN2O2/c1-20(13-5-3-2-4-6-13)15-14(16(21)19-17(15)22)11-7-9-12(18)10-8-11/h2-10H,1H3,(H,19,21,22)
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n/an/a 2.29E+3n/an/an/an/a7.022



SmithKline Beecham Pharmaceuticals



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Chem Biol 7: 793-803 (2000)


Article DOI: 10.1021/jm701185v
BindingDB Entry DOI: 10.7270/Q2M32T0X
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8282
PNG
(3-[methyl(phenyl)amino]-4-phenyl-2,5-dihydro-1H-py...)
Show SMILES CN(C1=C(C(=O)NC1=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C17H14N2O2/c1-19(13-10-6-3-7-11-13)15-14(16(20)18-17(15)21)12-8-4-2-5-9-12/h2-11H,1H3,(H,18,20,21)
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n/an/a 2.61E+3n/an/an/an/a7.022



SmithKline Beecham Pharmaceuticals



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Chem Biol 7: 793-803 (2000)


Article DOI: 10.1021/jm701185v
BindingDB Entry DOI: 10.7270/Q2M32T0X
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8295
PNG
(3-(4-chlorophenyl)-4-[(3,5-dichloro-4-hydroxypheny...)
Show SMILES CN1C(=O)C(Nc2cc(Cl)c(O)c(Cl)c2)=C(C1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H11Cl3N2O3/c1-22-16(24)13(8-2-4-9(18)5-3-8)14(17(22)25)21-10-6-11(19)15(23)12(20)7-10/h2-7,21,23H,1H3
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n/an/a>3.00E+3n/an/an/an/a7.022



SmithKline Beecham Pharmaceuticals



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Chem Biol 7: 793-803 (2000)


Article DOI: 10.1021/jm701185v
BindingDB Entry DOI: 10.7270/Q2M32T0X
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50041691
PNG
(CHEMBL3358920)
Show SMILES OC(=O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(c3)C(F)(F)F)cc21
Show InChI InChI=1/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/s2
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n/an/a 3.30E+3n/an/an/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A3 receptor


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8283
PNG
(3-(3-methoxyphenyl)-4-[methyl(phenyl)amino]-2,5-di...)
Show SMILES COc1cccc(c1)C1=C(N(C)c2ccccc2)C(=O)NC1=O
Show InChI InChI=1S/C18H16N2O3/c1-20(13-8-4-3-5-9-13)16-15(17(21)19-18(16)22)12-7-6-10-14(11-12)23-2/h3-11H,1-2H3,(H,19,21,22)
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n/an/a>4.50E+3n/an/an/an/a7.022



SmithKline Beecham Pharmaceuticals



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Chem Biol 7: 793-803 (2000)


Article DOI: 10.1021/jm701185v
BindingDB Entry DOI: 10.7270/Q2M32T0X
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8293
PNG
(1-methyl-3-phenyl-4-(phenylamino)-2,5-dihydro-1H-p...)
Show SMILES CN1C(=O)C(Nc2ccccc2)=C(C1=O)c1ccccc1
Show InChI InChI=1S/C17H14N2O2/c1-19-16(20)14(12-8-4-2-5-9-12)15(17(19)21)18-13-10-6-3-7-11-13/h2-11,18H,1H3
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n/an/a>5.00E+3n/an/an/an/a7.022



SmithKline Beecham Pharmaceuticals



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Chem Biol 7: 793-803 (2000)


Article DOI: 10.1021/jm701185v
BindingDB Entry DOI: 10.7270/Q2M32T0X
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8294
PNG
(2-chloro-5-{[4-(4-chlorophenyl)-1-methyl-2,5-dioxo...)
Show SMILES CN1C(=O)C(Nc2ccc(Cl)c(c2)C(O)=O)=C(C1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H12Cl2N2O4/c1-22-16(23)14(9-2-4-10(19)5-3-9)15(17(22)24)21-11-6-7-13(20)12(8-11)18(25)26/h2-8,21H,1H3,(H,25,26)
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n/an/a>5.00E+3n/an/an/an/a7.022



SmithKline Beecham Pharmaceuticals



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Chem Biol 7: 793-803 (2000)


Article DOI: 10.1021/jm701185v
BindingDB Entry DOI: 10.7270/Q2M32T0X
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50041691
PNG
(CHEMBL3358920)
Show SMILES OC(=O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(c3)C(F)(F)F)cc21
Show InChI InChI=1/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/s2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50041691
PNG
(CHEMBL3358920)
Show SMILES OC(=O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(c3)C(F)(F)F)cc21
Show InChI InChI=1/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/s2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp assay


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50041691
PNG
(CHEMBL3358920)
Show SMILES OC(=O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(c3)C(F)(F)F)cc21
Show InChI InChI=1/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/s2
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n/an/a>5.00E+4n/an/an/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50041691
PNG
(CHEMBL3358920)
Show SMILES OC(=O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(c3)C(F)(F)F)cc21
Show InChI InChI=1/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/s2
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n/an/a>5.00E+4n/an/an/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50041691
PNG
(CHEMBL3358920)
Show SMILES OC(=O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(c3)C(F)(F)F)cc21
Show InChI InChI=1/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/s2
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n/an/a>5.00E+4n/an/an/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50041691
PNG
(CHEMBL3358920)
Show SMILES OC(=O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(c3)C(F)(F)F)cc21
Show InChI InChI=1/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/s2
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n/an/a>5.00E+4n/an/an/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50041691
PNG
(CHEMBL3358920)
Show SMILES OC(=O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(c3)C(F)(F)F)cc21
Show InChI InChI=1/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/s2
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n/an/a>5.00E+4n/an/an/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
DNA Ligase I


(Homo sapiens (Human))
BDBM50335293
PNG
((2R,3R,4S,5R)-2-(6-amino-2-(butylthio)-9H-purin-9-...)
Show SMILES CCCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1/C14H21N5O4S/c1-2-3-4-24-14-17-11(15)8-12(18-14)19(6-16-8)13-10(22)9(21)7(5-20)23-13/h6-7,9-10,13,20-22H,2-5H2,1H3,(H2,15,17,18)/t7-,9-,10-,13-/s2
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n/an/a>2.00E+5n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of human DNA Ligase I by FRET-based assay


Bioorg Med Chem Lett 21: 4556-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.128
BindingDB Entry DOI: 10.7270/Q24B31Q8
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50041691
PNG
(CHEMBL3358920)
Show SMILES OC(=O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(c3)C(F)(F)F)cc21
Show InChI InChI=1/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/s2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor by beta-arrestin recruitment assay


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50041698
PNG
(CHEMBL3358914)
Show SMILES OC(=O)CC1CCc2c1[nH]c1ccc(OCc3ccc(C4CC4)c(c3)C(F)(F)F)cc21
Show InChI InChI=1/C24H22F3NO3/c25-24(26,27)20-9-13(1-6-17(20)14-2-3-14)12-31-16-5-8-21-19(11-16)18-7-4-15(10-22(29)30)23(18)28-21/h1,5-6,8-9,11,14-15,28H,2-4,7,10,12H2,(H,29,30)
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n/an/an/an/a 3.70n/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50041699
PNG
(CHEMBL3358913)
Show SMILES OC(=O)CC1CCc2c1[nH]c1ccc(OCc3ccc(C4CCC4)c(c3)C(F)(F)F)cc21
Show InChI InChI=1/C25H24F3NO3/c26-25(27,28)21-10-14(4-7-18(21)15-2-1-3-15)13-32-17-6-9-22-20(12-17)19-8-5-16(11-23(30)31)24(19)29-22/h4,6-7,9-10,12,15-16,29H,1-3,5,8,11,13H2,(H,30,31)
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n/an/an/an/a 0.450n/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50041703
PNG
(CHEMBL3358912)
Show SMILES OC(=O)CC1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(c3)C(F)(F)F)cc21
Show InChI InChI=1/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)
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n/an/an/an/a 0.0730n/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50041704
PNG
(CHEMBL3358911)
Show SMILES OC(=O)CC1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCCC4)c(c3)C(F)(F)F)cc21
Show InChI InChI=1/C27H28F3NO3/c28-27(29,30)23-12-16(6-9-20(23)17-4-2-1-3-5-17)15-34-19-8-11-24-22(14-19)21-10-7-18(13-25(32)33)26(21)31-24/h6,8-9,11-12,14,17-18,31H,1-5,7,10,13,15H2,(H,32,33)
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n/an/an/an/a 0.0770n/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50041705
PNG
(CHEMBL3358910)
Show SMILES OC(=O)CC1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCCC4)c(c3)C#N)cc21
Show InChI InChI=1/C27H28N2O3/c28-15-20-12-17(6-9-22(20)18-4-2-1-3-5-18)16-32-21-8-11-25-24(14-21)23-10-7-19(13-26(30)31)27(23)29-25/h6,8-9,11-12,14,18-19,29H,1-5,7,10,13,16H2,(H,30,31)
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n/an/an/an/a 0.0870n/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50041706
PNG
(CHEMBL3358909)
Show SMILES OC(=O)CC1CCc2c1[nH]c1ccc(OCc3ccc(Cl)c(c3)C(F)(F)F)cc21
Show InChI InChI=1/C21H17ClF3NO3/c22-17-5-1-11(7-16(17)21(23,24)25)10-29-13-3-6-18-15(9-13)14-4-2-12(8-19(27)28)20(14)26-18/h1,3,5-7,9,12,26H,2,4,8,10H2,(H,27,28)
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n/an/an/an/a 159n/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50041707
PNG
(CHEMBL3358908)
Show SMILES OC(=O)CC1CCc2c1[nH]c1ccc(OCc3ccc(C#N)c(c3)C(F)(F)F)cc21
Show InChI InChI=1/C22H17F3N2O3/c23-22(24,25)18-7-12(1-2-14(18)10-26)11-30-15-4-6-19-17(9-15)16-5-3-13(8-20(28)29)21(16)27-19/h1-2,4,6-7,9,13,27H,3,5,8,11H2,(H,28,29)
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n/an/an/an/a 141n/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50041708
PNG
(CHEMBL3358907)
Show SMILES COc1ccc(COc2ccc3[nH]c4C(CC(O)=O)CCc4c3c2)cc1C#N
Show InChI InChI=1/C22H20N2O4/c1-27-20-7-2-13(8-15(20)11-23)12-28-16-4-6-19-18(10-16)17-5-3-14(9-21(25)26)22(17)24-19/h2,4,6-8,10,14,24H,3,5,9,12H2,1H3,(H,25,26)
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n/an/an/an/a 120n/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50041811
PNG
(CHEMBL3358906)
Show SMILES OC(=O)CC1CCc2c1[nH]c1ccc(OCc3ccc(OC(F)(F)F)c(c3)C#N)cc21
Show InChI InChI=1/C22H17F3N2O4/c23-22(24,25)31-19-6-1-12(7-14(19)10-26)11-30-15-3-5-18-17(9-15)16-4-2-13(8-20(28)29)21(16)27-18/h1,3,5-7,9,13,27H,2,4,8,11H2,(H,28,29)
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n/an/an/an/a 1.70n/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50041812
PNG
(CHEMBL3358905)
Show SMILES OC(=O)CC1CCc2c1[nH]c1ccc(OCc3cc(cc(c3)C(F)(F)F)C(F)(F)F)cc21
Show InChI InChI=1/C22H17F6NO3/c23-21(24,25)13-5-11(6-14(8-13)22(26,27)28)10-32-15-2-4-18-17(9-15)16-3-1-12(7-19(30)31)20(16)29-18/h2,4-6,8-9,12,29H,1,3,7,10H2,(H,30,31)
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n/an/an/an/a 26n/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50041813
PNG
(CHEMBL3358904)
Show SMILES OC(=O)CC1CCc2c1[nH]c1ccc(OCc3cc(OC(F)(F)F)cc(c3)C#N)cc21
Show InChI InChI=1/C22H17F3N2O4/c23-22(24,25)31-16-6-12(10-26)5-13(7-16)11-30-15-2-4-19-18(9-15)17-3-1-14(8-20(28)29)21(17)27-19/h2,4-7,9,14,27H,1,3,8,11H2,(H,28,29)
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n/an/an/an/a 16n/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50041691
PNG
(CHEMBL3358920)
Show SMILES OC(=O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(c3)C(F)(F)F)cc21
Show InChI InChI=1/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/s2
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n/an/an/an/a 6.10n/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor by beta-arrestin recruitment assay


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Macaca mulatta)
BDBM50041691
PNG
(CHEMBL3358920)
Show SMILES OC(=O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(c3)C(F)(F)F)cc21
Show InChI InChI=1/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/s2
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n/an/an/an/a 0.320n/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at monkey S1P1 receptor assessed as cAMP accumulation by HTRF assay


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Sphingosine-1-phosphate receptor 1


(Canis lupus familiaris)
BDBM50041691
PNG
(CHEMBL3358920)
Show SMILES OC(=O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(c3)C(F)(F)F)cc21
Show InChI InChI=1/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/s2
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n/an/an/an/a 0.340n/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at dog S1P1 receptor assessed as cAMP accumulation by HTRF assay


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Rattus norvegicus)
BDBM50041691
PNG
(CHEMBL3358920)
Show SMILES OC(=O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(c3)C(F)(F)F)cc21
Show InChI InChI=1/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/s2
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n/an/an/an/a 0.320n/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at rat S1P1 receptor assessed as cAMP accumulation by HTRF assay


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (S1P1)


(Mus musculus (Mouse))
BDBM50041691
PNG
(CHEMBL3358920)
Show SMILES OC(=O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(c3)C(F)(F)F)cc21
Show InChI InChI=1/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/s2
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n/an/an/an/a 0.440n/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse S1P1 receptor assessed as cAMP accumulation by HTRF assay


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50041691
PNG
(CHEMBL3358920)
Show SMILES OC(=O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(c3)C(F)(F)F)cc21
Show InChI InChI=1/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/s2
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n/an/an/an/a 147n/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human S1P4 receptor by beta-arrestin recruitment assay


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
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
Show InChI InChI=1/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-/s2
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n/an/an/an/a 0.00600n/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50041691
PNG
(CHEMBL3358920)
Show SMILES OC(=O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(c3)C(F)(F)F)cc21
Show InChI InChI=1/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/s2
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n/an/an/an/a 24n/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human S1P5 receptor by beta-arrestin recruitment assay


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50041691
PNG
(CHEMBL3358920)
Show SMILES OC(=O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(c3)C(F)(F)F)cc21
Show InChI InChI=1/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/s2
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n/an/an/an/a 0.0400n/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50158348
PNG
((2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihy...)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP(O)(O)=O
Show InChI InChI=1/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/s2
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n/an/an/an/a 0.0620n/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50041694
PNG
(CHEMBL3358917)
Show SMILES CC(C)Cc1ccc(COc2ccc3[nH]c4C(CC(O)=O)CCc4c3c2)cc1C(F)(F)F
Show InChI InChI=1/C25H26F3NO3/c1-14(2)9-16-4-3-15(10-21(16)25(26,27)28)13-32-18-6-8-22-20(12-18)19-7-5-17(11-23(30)31)24(19)29-22/h3-4,6,8,10,12,14,17,29H,5,7,9,11,13H2,1-2H3,(H,30,31)
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n/an/an/an/a 0.440n/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50041693
PNG
(CHEMBL3358918)
Show SMILES OC(=O)CC1CCc2c1[nH]c1ccc(OCc3ccc(CC4CCCCC4)c(c3)C(F)(F)F)cc21
Show InChI InChI=1/C28H30F3NO3/c29-28(30,31)24-13-18(6-7-19(24)12-17-4-2-1-3-5-17)16-35-21-9-11-25-23(15-21)22-10-8-20(14-26(33)34)27(22)32-25/h6-7,9,11,13,15,17,20,32H,1-5,8,10,12,14,16H2,(H,33,34)
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n/an/an/an/a 4.60n/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
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