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Compile Data Set for Download or QSAR

Found 836 hits with Last Name = 'rose' and Initial = 'mj'   
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
Phosphodiesterase 3


(Homo sapiens (Human))
BDBM50229805
PNG
(CHEMBL327234)
Show SMILES Oc1nc2cc3cc(OCCCCC(=O)N4CCN(CC5CCCCC5)CC4)ccc3[nH]c2n1
Show InChI InChI=1S/C26H35N5O3/c32-24(31-13-11-30(12-14-31)18-19-6-2-1-3-7-19)8-4-5-15-34-21-9-10-22-20(16-21)17-23-25(27-22)29-26(33)28-23/h9-10,16-17,19H,1-8,11-15,18H2,(H2,27,28,29,33)
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n/an/a 0.0300n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human platelet c-AMP phosphodiesterase PDE 3


J Med Chem 35: 2688-96 (1992)


Article DOI: 10.1021/jm00092a020
BindingDB Entry DOI: 10.7270/Q2PN97WB
More data for this
Ligand-Target Pair
Phosphodiesterase 3


(Homo sapiens (Human))
BDBM50229826
PNG
(CHEMBL88787)
Show SMILES Oc1nc2cc3cc(OCCCCC(=O)N4CCN(Cc5ccccc5)CC4)ccc3[nH]c2n1
Show InChI InChI=1S/C26H29N5O3/c32-24(31-13-11-30(12-14-31)18-19-6-2-1-3-7-19)8-4-5-15-34-21-9-10-22-20(16-21)17-23-25(27-22)29-26(33)28-23/h1-3,6-7,9-10,16-17H,4-5,8,11-15,18H2,(H2,27,28,29,33)
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n/an/a 0.0800n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human platelet c-AMP phosphodiesterase PDE 3


J Med Chem 35: 2688-96 (1992)


Article DOI: 10.1021/jm00092a020
BindingDB Entry DOI: 10.7270/Q2PN97WB
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50152322
PNG
(CHEMBL184879 | {2-[5-(4-Nonyl-phenyl)-pyrrolidin-2...)
Show SMILES CCCCCCCCCc1ccc(cc1)C1CCC(CCP(O)(O)=O)N1
Show InChI InChI=1S/C21H36NO3P/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)21-15-14-20(22-21)16-17-26(23,24)25/h10-13,20-22H,2-9,14-17H2,1H3,(H2,23,24,25)
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50152328
PNG
(CHEMBL181597 | [(1S,3S)-3-(4-Nonyl-benzylamino)-cy...)
Show SMILES CCCCCCCCCc1ccc(CN[C@H]2CCC[C@@H](C2)P(O)(O)=O)cc1
Show InChI InChI=1S/C22H38NO3P/c1-2-3-4-5-6-7-8-10-19-13-15-20(16-14-19)18-23-21-11-9-12-22(17-21)27(24,25)26/h13-16,21-23H,2-12,17-18H2,1H3,(H2,24,25,26)/t21-,22-/m0/s1
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n/an/a 0.160n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50152322
PNG
(CHEMBL184879 | {2-[5-(4-Nonyl-phenyl)-pyrrolidin-2...)
Show SMILES CCCCCCCCCc1ccc(cc1)C1CCC(CCP(O)(O)=O)N1
Show InChI InChI=1S/C21H36NO3P/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)21-15-14-20(22-21)16-17-26(23,24)25/h10-13,20-22H,2-9,14-17H2,1H3,(H2,23,24,25)
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n/an/a 0.160n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
Phosphodiesterase 3


(Homo sapiens (Human))
BDBM50229833
PNG
(CHEMBL90877)
Show SMILES Oc1nc2cc3cc(OCCCC(=O)N4CCN(CC5CCCCCC5)CC4)ccc3[nH]c2n1
Show InChI InChI=1S/C26H35N5O3/c32-24(31-13-11-30(12-14-31)18-19-6-3-1-2-4-7-19)8-5-15-34-21-9-10-22-20(16-21)17-23-25(27-22)29-26(33)28-23/h9-10,16-17,19H,1-8,11-15,18H2,(H2,27,28,29,33)
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n/an/a 0.200n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human platelet c-AMP phosphodiesterase PDE 3


J Med Chem 35: 2688-96 (1992)


Article DOI: 10.1021/jm00092a020
BindingDB Entry DOI: 10.7270/Q2PN97WB
More data for this
Ligand-Target Pair
Phosphodiesterase 3


(Homo sapiens (Human))
BDBM50229803
PNG
(CHEMBL329173)
Show SMILES Oc1nc2cc3cc(OCCCC(=O)N4CCN(CCC5CCCCC5)CC4)ccc3[nH]c2n1
Show InChI InChI=1S/C26H35N5O3/c32-24(31-14-12-30(13-15-31)11-10-19-5-2-1-3-6-19)7-4-16-34-21-8-9-22-20(17-21)18-23-25(27-22)29-26(33)28-23/h8-9,17-19H,1-7,10-16H2,(H2,27,28,29,33)
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n/an/a 0.200n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human platelet c-AMP phosphodiesterase PDE 3


J Med Chem 35: 2688-96 (1992)


Article DOI: 10.1021/jm00092a020
BindingDB Entry DOI: 10.7270/Q2PN97WB
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(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=1S/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+/m0/s1
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n/an/a 0.260n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine 1 phosphate from human S1P3 receptor expressed in CHO cells


J Med Chem 47: 6662-5 (2004)


Article DOI: 10.1021/jm0492507
BindingDB Entry DOI: 10.7270/Q2TQ611F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM35317
PNG
(4-Methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(...)
Show SMILES CNc1ncc2cc(ccc2n1)-c1cc(ccc1C)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C24H19F3N4O/c1-14-6-7-16(22(32)30-19-5-3-4-18(12-19)24(25,26)27)11-20(14)15-8-9-21-17(10-15)13-29-23(28-2)31-21/h3-13H,1-2H3,(H,30,32)(H,28,29,31)
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n/an/a 0.270n/an/an/an/an/an/a



Amgen



Assay Description
The assay uses purified enzyme interacting with biotinylated peptide substrate. HTRF is based on the proximity of europium cryptate (donor fluorophor...


J Med Chem 52: 6189-92 (2009)


Article DOI: 10.1021/jm901081g
BindingDB Entry DOI: 10.7270/Q2TH8K26
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM23163
PNG
(CHEMBL114606 | FTY720-phosphate, rac-2 | {2-amino-...)
Show SMILES CCCCCCCCc1ccc(CCC(N)(CO)COP(O)(O)=O)cc1
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)
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n/an/a 0.280n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed in CHO cells


J Med Chem 47: 6662-5 (2004)


Article DOI: 10.1021/jm0492507
BindingDB Entry DOI: 10.7270/Q2TQ611F
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50152337
PNG
(2-amino-2-({[dihydroxy(oxido)--phosphanyl]oxy}meth...)
Show SMILES CCCCCCCCc1ccc(CCC(N)(CO)COP(O)(O)[O-])cc1
Show InChI InChI=1S/C19H35NO5P/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/h9-12,21-23,26H,2-8,13-16,20H2,1H3/q-1
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n/an/a 0.280n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
Phosphodiesterase 3


(Homo sapiens (Human))
BDBM50229804
PNG
(CHEMBL90647)
Show SMILES Oc1nc2cc3cc(OCCCC(=O)N4CCN(CC4)C(c4ccc(F)cc4)c4ccc(F)cc4)ccc3[nH]c2n1
Show InChI InChI=1S/C31H29F2N5O3/c32-23-7-3-20(4-8-23)29(21-5-9-24(33)10-6-21)38-15-13-37(14-16-38)28(39)2-1-17-41-25-11-12-26-22(18-25)19-27-30(34-26)36-31(40)35-27/h3-12,18-19,29H,1-2,13-17H2,(H2,34,35,36,40)
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n/an/a 0.300n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human platelet c-AMP phosphodiesterase PDE 3


J Med Chem 35: 2688-96 (1992)


Article DOI: 10.1021/jm00092a020
BindingDB Entry DOI: 10.7270/Q2PN97WB
More data for this
Ligand-Target Pair
Phosphodiesterase 3


(Homo sapiens (Human))
BDBM50229806
PNG
(CHEMBL91503)
Show SMILES Oc1nc2cc3cc(OCCCC(=O)N4CCN(CCc5ccccc5C(F)(F)F)CC4)ccc3[nH]c2n1
Show InChI InChI=1S/C27H28F3N5O3/c28-27(29,30)21-5-2-1-4-18(21)9-10-34-11-13-35(14-12-34)24(36)6-3-15-38-20-7-8-22-19(16-20)17-23-25(31-22)33-26(37)32-23/h1-2,4-5,7-8,16-17H,3,6,9-15H2,(H2,31,32,33,37)
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n/an/a 0.300n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human platelet c-AMP phosphodiesterase PDE 3


J Med Chem 35: 2688-96 (1992)


Article DOI: 10.1021/jm00092a020
BindingDB Entry DOI: 10.7270/Q2PN97WB
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM22218
PNG
(1,2,4-oxadiazole based compound, 35 | 1-[(4-{5-[4-...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2ccc(CCC(F)(F)F)cc2)C1
Show InChI InChI=1S/C22H20F3N3O3/c23-22(24,25)10-9-14-1-7-17(8-2-14)20-26-19(27-31-20)16-5-3-15(4-6-16)11-28-12-18(13-28)21(29)30/h1-8,18H,9-13H2,(H,29,30)
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n/an/a 0.300n/an/an/an/an/a25



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Phosphodiesterase 3


(Homo sapiens (Human))
BDBM50229802
PNG
(CHEMBL328543)
Show SMILES CC(C)(C)OC(=O)N1CCN(CC1)C(=O)CCCOc1ccc2[nH]c3nc(O)nc3cc2c1
Show InChI InChI=1S/C23H29N5O5/c1-23(2,3)33-22(31)28-10-8-27(9-11-28)19(29)5-4-12-32-16-6-7-17-15(13-16)14-18-20(24-17)26-21(30)25-18/h6-7,13-14H,4-5,8-12H2,1-3H3,(H2,24,25,26,30)
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n/an/a 0.300n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human platelet c-AMP phosphodiesterase PDE 3


J Med Chem 35: 2688-96 (1992)


Article DOI: 10.1021/jm00092a020
BindingDB Entry DOI: 10.7270/Q2PN97WB
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50152329
PNG
(1-(4-nonylbenzyl)pyrrolidin-3-ylphosphonic acid | ...)
Show SMILES CCCCCCCCCc1ccc(CN2CCC(C2)P(O)(O)=O)cc1
Show InChI InChI=1S/C20H34NO3P/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)16-21-15-14-20(17-21)25(22,23)24/h10-13,20H,2-9,14-17H2,1H3,(H2,22,23,24)
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n/an/a 0.330n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(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=1S/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+/m0/s1
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n/an/a 0.350n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine 1 phosphate from human S1P2 receptor expressed in CHO cells


J Med Chem 47: 6662-5 (2004)


Article DOI: 10.1021/jm0492507
BindingDB Entry DOI: 10.7270/Q2TQ611F
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM22220
PNG
(1,2,4-oxadiazole based compound, 37 | 1-{[4-(5-{4-...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2ccc(cc2)[C@@H]2CCC(F)(F)C2)C1
Show InChI InChI=1S/C24H23F2N3O3/c25-24(26)10-9-19(11-24)16-5-7-18(8-6-16)22-27-21(28-32-22)17-3-1-15(2-4-17)12-29-13-20(14-29)23(30)31/h1-8,19-20H,9-14H2,(H,30,31)/t19-/m1/s1
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Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM22218
PNG
(1,2,4-oxadiazole based compound, 35 | 1-[(4-{5-[4-...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2ccc(CCC(F)(F)F)cc2)C1
Show InChI InChI=1S/C22H20F3N3O3/c23-22(24,25)10-9-14-1-7-17(8-2-14)20-26-19(27-31-20)16-5-3-15(4-6-16)11-28-12-18(13-28)21(29)30/h1-8,18H,9-13H2,(H,29,30)
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n/an/a 0.400n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM22215
PNG
(1,2,4-oxadiazole based compound, 32 | 1-({4-[5-(4-...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2ccc(cc2)C2CCCC2)C1
Show InChI InChI=1S/C24H25N3O3/c28-24(29)21-14-27(15-21)13-16-5-7-19(8-6-16)22-25-23(30-26-22)20-11-9-18(10-12-20)17-3-1-2-4-17/h5-12,17,21H,1-4,13-15H2,(H,28,29)
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n/an/a 0.400n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Phosphodiesterase 3


(Homo sapiens (Human))
BDBM50229821
PNG
(CHEMBL91388)
Show SMILES Oc1nc2cc3cc(OCCCC(=O)N4CCN(Cc5ccc(cc5)C(F)(F)F)CC4)ccc3[nH]c2n1
Show InChI InChI=1S/C26H26F3N5O3/c27-26(28,29)19-5-3-17(4-6-19)16-33-9-11-34(12-10-33)23(35)2-1-13-37-20-7-8-21-18(14-20)15-22-24(30-21)32-25(36)31-22/h3-8,14-15H,1-2,9-13,16H2,(H2,30,31,32,36)
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n/an/a 0.400n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human platelet c-AMP phosphodiesterase PDE 3


J Med Chem 35: 2688-96 (1992)


Article DOI: 10.1021/jm00092a020
BindingDB Entry DOI: 10.7270/Q2PN97WB
More data for this
Ligand-Target Pair
Phosphodiesterase 3


(Homo sapiens (Human))
BDBM50229792
PNG
(CHEMBL329788)
Show SMILES CCCC(CCC)CN1CCN(CC1)C(=O)CCCOc1ccc2[nH]c3nc(O)nc3cc2c1
Show InChI InChI=1S/C26H37N5O3/c1-3-6-19(7-4-2)18-30-11-13-31(14-12-30)24(32)8-5-15-34-21-9-10-22-20(16-21)17-23-25(27-22)29-26(33)28-23/h9-10,16-17,19H,3-8,11-15,18H2,1-2H3,(H2,27,28,29,33)
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human platelet c-AMP phosphodiesterase PDE 3


J Med Chem 35: 2688-96 (1992)


Article DOI: 10.1021/jm00092a020
BindingDB Entry DOI: 10.7270/Q2PN97WB
More data for this
Ligand-Target Pair
Phosphodiesterase 3


(Homo sapiens (Human))
BDBM50229764
PNG
(CHEMBL432057)
Show SMILES Oc1nc2cc3cc(OCCCC(=O)N4CCN(CC5CCCCC5)CC4)ccc3[nH]c2n1
Show InChI InChI=1S/C25H33N5O3/c31-23(30-12-10-29(11-13-30)17-18-5-2-1-3-6-18)7-4-14-33-20-8-9-21-19(15-20)16-22-24(26-21)28-25(32)27-22/h8-9,15-16,18H,1-7,10-14,17H2,(H2,26,27,28,32)
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human platelet c-AMP phosphodiesterase PDE 3


J Med Chem 35: 2688-96 (1992)


Article DOI: 10.1021/jm00092a020
BindingDB Entry DOI: 10.7270/Q2PN97WB
More data for this
Ligand-Target Pair
B-RAF V600E


(Homo sapiens (Human))
BDBM14971
PNG
(4-Methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N...)
Show SMILES Cc1ccc(cc1Nc1ncccc1-c1ccncn1)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C24H18F3N5O/c1-15-7-8-16(23(33)31-18-5-2-4-17(13-18)24(25,26)27)12-21(15)32-22-19(6-3-10-29-22)20-9-11-28-14-30-20/h2-14H,1H3,(H,29,32)(H,31,33)
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n/an/a 0.460n/a 15n/an/a7.023



Amgen



Assay Description
The in vitro kinase activities of wild type or mutants were determined by measuring phosphorylation of biotinylated-MEK protein using Perkin-Elmer s ...


J Med Chem 52: 6189-92 (2009)


Article DOI: 10.1021/jm901081g
BindingDB Entry DOI: 10.7270/Q2TH8K26
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM22219
PNG
(1,2,4-oxadiazole based compound, 36 | 1-{[4-(5-{4-...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2ccc(cc2)[C@H]2CCC(F)(F)C2)C1
Show InChI InChI=1S/C24H23F2N3O3/c25-24(26)10-9-19(11-24)16-5-7-18(8-6-16)22-27-21(28-32-22)17-3-1-15(2-4-17)12-29-13-20(14-29)23(30)31/h1-8,19-20H,9-14H2,(H,30,31)/t19-/m0/s1
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n/an/a 0.5n/an/an/an/an/a25



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM22215
PNG
(1,2,4-oxadiazole based compound, 32 | 1-({4-[5-(4-...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2ccc(cc2)C2CCCC2)C1
Show InChI InChI=1S/C24H25N3O3/c28-24(29)21-14-27(15-21)13-16-5-7-19(8-6-16)22-25-23(30-26-22)20-11-9-18(10-12-20)17-3-1-2-4-17/h5-12,17,21H,1-4,13-15H2,(H,28,29)
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Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Phosphodiesterase 3


(Homo sapiens (Human))
BDBM50229814
PNG
(CHEMBL92165)
Show SMILES Oc1nc2cc3cc(OCCCC(=O)N4CCN(CC5CCCC5)CC4)ccc3[nH]c2n1
Show InChI InChI=1S/C24H31N5O3/c30-22(29-11-9-28(10-12-29)16-17-4-1-2-5-17)6-3-13-32-19-7-8-20-18(14-19)15-21-23(25-20)27-24(31)26-21/h7-8,14-15,17H,1-6,9-13,16H2,(H2,25,26,27,31)
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human platelet c-AMP phosphodiesterase PDE 3


J Med Chem 35: 2688-96 (1992)


Article DOI: 10.1021/jm00092a020
BindingDB Entry DOI: 10.7270/Q2PN97WB
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(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=1S/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+/m0/s1
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n/an/a 0.550n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed in CHO cells


J Med Chem 47: 6662-5 (2004)


Article DOI: 10.1021/jm0492507
BindingDB Entry DOI: 10.7270/Q2TQ611F
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50152322
PNG
(CHEMBL184879 | {2-[5-(4-Nonyl-phenyl)-pyrrolidin-2...)
Show SMILES CCCCCCCCCc1ccc(cc1)C1CCC(CCP(O)(O)=O)N1
Show InChI InChI=1S/C21H36NO3P/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)21-15-14-20(22-21)16-17-26(23,24)25/h10-13,20-22H,2-9,14-17H2,1H3,(H2,23,24,25)
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n/an/a 0.580n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM22209
PNG
(1,2,4-oxadiazole based compound, 26 | 1-[(4-{5-[4-...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H25N3O3/c1-15(2)11-16-3-9-19(10-4-16)22-24-21(25-29-22)18-7-5-17(6-8-18)12-26-13-20(14-26)23(27)28/h3-10,15,20H,11-14H2,1-2H3,(H,27,28)
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3564-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.090
BindingDB Entry DOI: 10.7270/Q2WS8SWT
More data for this
Ligand-Target Pair
Phosphodiesterase 3


(Homo sapiens (Human))
BDBM50229771
PNG
(CHEMBL91088)
Show SMILES Oc1nc2cc3cc(OCCCC(=O)N4CCN(CC4)c4cccc(c4)C(F)(F)F)ccc3[nH]c2n1
Show InChI InChI=1S/C25H24F3N5O3/c26-25(27,28)17-3-1-4-18(15-17)32-8-10-33(11-9-32)22(34)5-2-12-36-19-6-7-20-16(13-19)14-21-23(29-20)31-24(35)30-21/h1,3-4,6-7,13-15H,2,5,8-12H2,(H2,29,30,31,35)
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n/an/a 0.600n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human platelet c-AMP phosphodiesterase PDE 3


J Med Chem 35: 2688-96 (1992)


Article DOI: 10.1021/jm00092a020
BindingDB Entry DOI: 10.7270/Q2PN97WB
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM22209
PNG
(1,2,4-oxadiazole based compound, 26 | 1-[(4-{5-[4-...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H25N3O3/c1-15(2)11-16-3-9-19(10-4-16)22-24-21(25-29-22)18-7-5-17(6-8-18)12-26-13-20(14-26)23(27)28/h3-10,15,20H,11-14H2,1-2H3,(H,27,28)
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n/an/a 0.600n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Phosphodiesterase 3


(Homo sapiens (Human))
BDBM50229788
PNG
(CHEMBL91715)
Show SMILES Oc1nc2cc3cc(OCCCCCC(=O)N4CCN(CC5CCCCC5)CC4)ccc3[nH]c2n1
Show InChI InChI=1S/C27H37N5O3/c33-25(32-14-12-31(13-15-32)19-20-7-3-1-4-8-20)9-5-2-6-16-35-22-10-11-23-21(17-22)18-24-26(28-23)30-27(34)29-24/h10-11,17-18,20H,1-9,12-16,19H2,(H2,28,29,30,34)
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human platelet c-AMP phosphodiesterase PDE 3


J Med Chem 35: 2688-96 (1992)


Article DOI: 10.1021/jm00092a020
BindingDB Entry DOI: 10.7270/Q2PN97WB
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50186937
PNG
(1-(4-((5-(4-isobutylphenyl)-1,2,4-oxadiazol-3-yl)m...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(COc2ccc(CN3CC(C3)C(O)=O)cc2)no1
Show InChI InChI=1S/C24H27N3O4/c1-16(2)11-17-3-7-19(8-4-17)23-25-22(26-31-23)15-30-21-9-5-18(6-10-21)12-27-13-20(14-27)24(28)29/h3-10,16,20H,11-15H2,1-2H3,(H,28,29)
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]S1P binding to S1P1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3679-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.084
BindingDB Entry DOI: 10.7270/Q2J67GJ8
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50185141
PNG
((+/-)-2-(cis-5-(4-(5-(4-((R)-3,3-difluorocyclopent...)
Show SMILES OC(=O)C[C@@H]1CC[C@@H](N1)c1ccc(cc1)-c1noc(n1)-c1ccc(cc1)[C@@H]1CCC(F)(F)C1
Show InChI InChI=1S/C25H25F2N3O3/c26-25(27)12-11-19(14-25)15-1-7-18(8-2-15)24-29-23(30-33-24)17-5-3-16(4-6-17)21-10-9-20(28-21)13-22(31)32/h1-8,19-21,28H,9-14H2,(H,31,32)/t19-,20+,21-/m1/s1
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n/an/a 0.640n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P1 expressed in CHO cells


Bioorg Med Chem Lett 16: 2905-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.038
BindingDB Entry DOI: 10.7270/Q2GQ6XCK
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50241203
PNG
(CHEMBL414357 | HGEGTFTSDLSKQMEEEAVRLFIEWLKNGGPSSGS...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
Show InChI InChI=1S/C184H282N50O60S/c1-16-94(10)147(178(289)213-114(52-58-144(257)258)163(274)218-121(73-101-77-195-105-39-24-23-38-103(101)105)168(279)215-116(68-90(2)3)165(276)205-107(41-26-28-61-186)158(269)219-122(75-134(189)243)154(265)198-79-135(244)196-83-139(248)231-63-30-43-129(231)175(286)225-127(87-238)174(285)223-125(85-236)155(266)200-80-136(245)202-96(12)181(292)233-65-32-45-131(233)183(294)234-66-33-46-132(234)182(293)232-64-31-44-130(232)176(287)222-124(84-235)150(190)261)229-170(281)119(71-99-34-19-17-20-35-99)217-166(277)117(69-91(4)5)214-159(270)108(42-29-62-194-184(191)192)212-177(288)146(93(8)9)228-151(262)95(11)203-156(267)111(49-55-141(251)252)208-161(272)112(50-56-142(253)254)209-162(273)113(51-57-143(255)256)210-164(275)115(59-67-295-15)211-160(271)110(47-53-133(188)242)207-157(268)106(40-25-27-60-185)206-172(283)126(86-237)224-167(278)118(70-92(6)7)216-169(280)123(76-145(259)260)220-173(284)128(88-239)226-180(291)149(98(14)241)230-171(282)120(72-100-36-21-18-22-37-100)221-179(290)148(97(13)240)227-138(247)82-199-153(264)109(48-54-140(249)250)204-137(246)81-197-152(263)104(187)74-102-78-193-89-201-102/h17-24,34-39,77-78,89-98,104,106-132,146-149,195,235-241H,16,25-33,40-76,79-88,185-187H2,1-15H3,(H2,188,242)(H2,189,243)(H2,190,261)(H,193,201)(H,196,244)(H,197,263)(H,198,265)(H,199,264)(H,200,266)(H,202,245)(H,203,267)(H,204,246)(H,205,276)(H,206,283)(H,207,268)(H,208,272)(H,209,273)(H,210,275)(H,211,271)(H,212,288)(H,213,289)(H,214,270)(H,215,279)(H,216,280)(H,217,277)(H,218,274)(H,219,269)(H,220,284)(H,221,290)(H,222,287)(H,223,285)(H,224,278)(H,225,286)(H,226,291)(H,227,247)(H,228,262)(H,229,281)(H,230,282)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H4,191,192,194)/t94-,95-,96-,97+,98+,104-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,146-,147-,148-,149-/m0/s1
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n/an/a 0.660n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]GLP1 from human GLP1R expressed in CHOK1 cells


J Med Chem 51: 2758-65 (2008)


Article DOI: 10.1021/jm701522b
BindingDB Entry DOI: 10.7270/Q2736QPR
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=1S/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+/m0/s1
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n/an/a 0.670n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed in CHO cells


J Med Chem 47: 6662-5 (2004)


Article DOI: 10.1021/jm0492507
BindingDB Entry DOI: 10.7270/Q2TQ611F
More data for this
Ligand-Target Pair
Phosphodiesterase 3


(Homo sapiens (Human))
BDBM50229830
PNG
(CHEMBL90876)
Show SMILES Oc1nc2cc3cc(OCCCC(=O)N4CCN(Cc5cccs5)CC4)ccc3[nH]c2n1
Show InChI InChI=1S/C23H25N5O3S/c29-21(28-9-7-27(8-10-28)15-18-3-2-12-32-18)4-1-11-31-17-5-6-19-16(13-17)14-20-22(24-19)26-23(30)25-20/h2-3,5-6,12-14H,1,4,7-11,15H2,(H2,24,25,26,30)
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n/an/a 0.700n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human platelet c-AMP phosphodiesterase PDE 3


J Med Chem 35: 2688-96 (1992)


Article DOI: 10.1021/jm00092a020
BindingDB Entry DOI: 10.7270/Q2PN97WB
More data for this
Ligand-Target Pair
Phosphodiesterase 3


(Homo sapiens (Human))
BDBM50229770
PNG
(CHEMBL433183)
Show SMILES Oc1nc2cc3cc(OCCCC(=O)N4CCN(Cc5ccccc5)CC4)ccc3[nH]c2n1
Show InChI InChI=1S/C25H27N5O3/c31-23(30-12-10-29(11-13-30)17-18-5-2-1-3-6-18)7-4-14-33-20-8-9-21-19(15-20)16-22-24(26-21)28-25(32)27-22/h1-3,5-6,8-9,15-16H,4,7,10-14,17H2,(H2,26,27,28,32)
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n/an/a 0.700n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human platelet c-AMP phosphodiesterase PDE 3


J Med Chem 35: 2688-96 (1992)


Article DOI: 10.1021/jm00092a020
BindingDB Entry DOI: 10.7270/Q2PN97WB
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50185143
PNG
((+/-)-2-(cis-5-(4-(5-(4-cyclohexylphenyl)-1,2,4-ox...)
Show SMILES OC(=O)C[C@@H]1CC[C@@H](N1)c1ccc(cc1)-c1noc(n1)-c1ccc(cc1)C1CCCCC1
Show InChI InChI=1S/C26H29N3O3/c30-24(31)16-22-14-15-23(27-22)19-8-10-20(11-9-19)25-28-26(32-29-25)21-12-6-18(7-13-21)17-4-2-1-3-5-17/h6-13,17,22-23,27H,1-5,14-16H2,(H,30,31)/t22-,23+/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P1 expressed in CHO cells


Bioorg Med Chem Lett 16: 2905-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.038
BindingDB Entry DOI: 10.7270/Q2GQ6XCK
More data for this
Ligand-Target Pair
Phosphodiesterase 3


(Homo sapiens (Human))
BDBM50229796
PNG
(CHEMBL431085)
Show SMILES Oc1nc2cc3cc(OCCCC(=O)NC4CCN(Cc5ccccc5)CC4)ccc3[nH]c2n1
Show InChI InChI=1S/C26H29N5O3/c32-24(27-20-10-12-31(13-11-20)17-18-5-2-1-3-6-18)7-4-14-34-21-8-9-22-19(15-21)16-23-25(28-22)30-26(33)29-23/h1-3,5-6,8-9,15-16,20H,4,7,10-14,17H2,(H,27,32)(H2,28,29,30,33)
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n/an/a 0.700n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human platelet c-AMP phosphodiesterase PDE 3


J Med Chem 35: 2688-96 (1992)


Article DOI: 10.1021/jm00092a020
BindingDB Entry DOI: 10.7270/Q2PN97WB
More data for this
Ligand-Target Pair
Phosphodiesterase 3


(Homo sapiens (Human))
BDBM50229791
PNG
(CHEMBL330086)
Show SMILES Oc1nc2cc3cc(OCCCC(=O)N4CCN(Cc5ccsc5)CC4)ccc3[nH]c2n1
Show InChI InChI=1S/C23H25N5O3S/c29-21(28-8-6-27(7-9-28)14-16-5-11-32-15-16)2-1-10-31-18-3-4-19-17(12-18)13-20-22(24-19)26-23(30)25-20/h3-5,11-13,15H,1-2,6-10,14H2,(H2,24,25,26,30)
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n/an/a 0.700n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human platelet c-AMP phosphodiesterase PDE 3


J Med Chem 35: 2688-96 (1992)


Article DOI: 10.1021/jm00092a020
BindingDB Entry DOI: 10.7270/Q2PN97WB
More data for this
Ligand-Target Pair
Phosphodiesterase 3


(Homo sapiens (Human))
BDBM50229790
PNG
(CHEMBL329573)
Show SMILES Oc1nc2cc3cc(OCCCC(=O)N4CCN(CC5CCCCO5)CC4)ccc3[nH]c2n1
Show InChI InChI=1S/C24H31N5O4/c30-22(29-10-8-28(9-11-29)16-19-4-1-2-12-33-19)5-3-13-32-18-6-7-20-17(14-18)15-21-23(25-20)27-24(31)26-21/h6-7,14-15,19H,1-5,8-13,16H2,(H2,25,26,27,31)
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n/an/a 0.700n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human platelet c-AMP phosphodiesterase PDE 3


J Med Chem 35: 2688-96 (1992)


Article DOI: 10.1021/jm00092a020
BindingDB Entry DOI: 10.7270/Q2PN97WB
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50152322
PNG
(CHEMBL184879 | {2-[5-(4-Nonyl-phenyl)-pyrrolidin-2...)
Show SMILES CCCCCCCCCc1ccc(cc1)C1CCC(CCP(O)(O)=O)N1
Show InChI InChI=1S/C21H36NO3P/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)21-15-14-20(22-21)16-17-26(23,24)25/h10-13,20-22H,2-9,14-17H2,1H3,(H2,23,24,25)
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n/an/a 0.730n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM23163
PNG
(CHEMBL114606 | FTY720-phosphate, rac-2 | {2-amino-...)
Show SMILES CCCCCCCCc1ccc(CCC(N)(CO)COP(O)(O)=O)cc1
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)
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n/an/a 0.770n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed in CHO cells


J Med Chem 47: 6662-5 (2004)


Article DOI: 10.1021/jm0492507
BindingDB Entry DOI: 10.7270/Q2TQ611F
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50152337
PNG
(2-amino-2-({[dihydroxy(oxido)--phosphanyl]oxy}meth...)
Show SMILES CCCCCCCCc1ccc(CCC(N)(CO)COP(O)(O)[O-])cc1
Show InChI InChI=1S/C19H35NO5P/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/h9-12,21-23,26H,2-8,13-16,20H2,1H3/q-1
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n/an/a 0.770n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM22216
PNG
(1,2,4-oxadiazole based compound, 33 | 1-({4-[5-(4-...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2ccc(cc2)C2CCCCC2)C1
Show InChI InChI=1S/C25H27N3O3/c29-25(30)22-15-28(16-22)14-17-6-8-20(9-7-17)23-26-24(31-27-23)21-12-10-19(11-13-21)18-4-2-1-3-5-18/h6-13,18,22H,1-5,14-16H2,(H,29,30)
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n/an/a 0.800n/an/an/an/an/a25



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50185145
PNG
((+/-)-2-(cis-5-(4-(5-(4-((S)-3,3-difluorocyclopent...)
Show SMILES OC(=O)C[C@@H]1CC[C@@H](N1)c1ccc(cc1)-c1noc(n1)-c1ccc(cc1)[C@H]1CCC(F)(F)C1
Show InChI InChI=1S/C25H25F2N3O3/c26-25(27)12-11-19(14-25)15-1-7-18(8-2-15)24-29-23(30-33-24)17-5-3-16(4-6-17)21-10-9-20(28-21)13-22(31)32/h1-8,19-21,28H,9-14H2,(H,31,32)/t19-,20-,21+/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P1 expressed in CHO cells


Bioorg Med Chem Lett 16: 2905-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.038
BindingDB Entry DOI: 10.7270/Q2GQ6XCK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM22220
PNG
(1,2,4-oxadiazole based compound, 37 | 1-{[4-(5-{4-...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2ccc(cc2)[C@@H]2CCC(F)(F)C2)C1
Show InChI InChI=1S/C24H23F2N3O3/c25-24(26)10-9-19(11-24)16-5-7-18(8-6-16)22-27-21(28-32-22)17-3-1-15(2-4-17)12-29-13-20(14-29)23(30)31/h1-8,19-20H,9-14H2,(H,30,31)/t19-/m1/s1
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n/an/a 0.800n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50185524
PNG
(2-(trans-5-(4-(5-(4-((R)-3,3-difluorocyclopentyl)p...)
Show SMILES OC(=O)C[C@@H]1CN[C@H](C1)c1ccc(cc1)-c1noc(n1)-c1ccc(cc1)[C@@H]1CCC(F)(F)C1
Show InChI InChI=1S/C25H25F2N3O3/c26-25(27)10-9-20(13-25)16-1-7-19(8-2-16)24-29-23(30-33-24)18-5-3-17(4-6-18)21-11-15(14-28-21)12-22(31)32/h1-8,15,20-21,28H,9-14H2,(H,31,32)/t15-,20-,21-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3564-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.090
BindingDB Entry DOI: 10.7270/Q2WS8SWT
More data for this
Ligand-Target Pair
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