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Compile Data Set for Download or QSAR

Found 63 hits with Last Name = 'legiec' and Initial = 'ie'   
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
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
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
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))
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 1.20n/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))
BDBM50185147
PNG
((+/-)-2-(cis-5-(4-(5-(4-cyclopentyl-3-fluorophenyl...)
Show SMILES OC(=O)C[C@@H]1CC[C@@H](N1)c1ccc(cc1)-c1noc(n1)-c1ccc(C2CCCC2)c(F)c1
Show InChI InChI=1S/C25H26FN3O3/c26-21-13-18(9-11-20(21)15-3-1-2-4-15)25-28-24(29-32-25)17-7-5-16(6-8-17)22-12-10-19(27-22)14-23(30)31/h5-9,11,13,15,19,22,27H,1-4,10,12,14H2,(H,30,31)/t19-,22+/m0/s1
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n/an/a 2n/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))
BDBM50185146
PNG
((+/-)-2-(cis-5-(4-(5-(4-cyclopentyl-2-fluorophenyl...)
Show SMILES OC(=O)C[C@@H]1CC[C@@H](N1)c1ccc(cc1)-c1noc(n1)-c1ccc(cc1F)C1CCCC1
Show InChI InChI=1S/C25H26FN3O3/c26-21-13-18(15-3-1-2-4-15)9-11-20(21)25-28-24(29-32-25)17-7-5-16(6-8-17)22-12-10-19(27-22)14-23(30)31/h5-9,11,13,15,19,22,27H,1-4,10,12,14H2,(H,30,31)/t19-,22+/m0/s1
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n/an/a 2.70n/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))
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 2.90n/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))
BDBM50185149
PNG
((+/-)-2-(cis-5-(4-(5-(4-isobutylphenyl)-1,2,4-oxad...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(cc1)[C@H]1CC[C@@H](CC(O)=O)N1
Show InChI InChI=1S/C24H27N3O3/c1-15(2)13-16-3-5-19(6-4-16)24-26-23(27-30-24)18-9-7-17(8-10-18)21-12-11-20(25-21)14-22(28)29/h3-10,15,20-21,25H,11-14H2,1-2H3,(H,28,29)/t20-,21+/m0/s1
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n/an/a 3.30n/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))
BDBM50185144
PNG
((+/-)-3-(cis-5-(4-(5-(4-isobutylphenyl)-1,2,4-oxad...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(cc1)[C@H]1CC[C@@H](CCC(O)=O)N1
Show InChI InChI=1S/C25H29N3O3/c1-16(2)15-17-3-5-20(6-4-17)25-27-24(28-31-25)19-9-7-18(8-10-19)22-13-11-21(26-22)12-14-23(29)30/h3-10,16,21-22,26H,11-15H2,1-2H3,(H,29,30)/t21-,22+/m0/s1
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n/an/a 4.5n/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))
BDBM50185142
PNG
((+/-)-3-(trans-5-(4-(5-(4-isobutylphenyl)-1,2,4-ox...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(cc1)[C@@H]1CC[C@@H](CCC(O)=O)N1
Show InChI InChI=1S/C25H29N3O3/c1-16(2)15-17-3-5-20(6-4-17)25-27-24(28-31-25)19-9-7-18(8-10-19)22-13-11-21(26-22)12-14-23(29)30/h3-10,16,21-22,26H,11-15H2,1-2H3,(H,29,30)/t21-,22-/m0/s1
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n/an/a 5.70n/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))
BDBM50185150
PNG
((+/-)-2-(trans-5-(4-(5-(4-isobutylphenyl)-1,2,4-ox...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(cc1)[C@@H]1CC[C@@H](CC(O)=O)N1
Show InChI InChI=1S/C24H27N3O3/c1-15(2)13-16-3-5-19(6-4-16)24-26-23(27-30-24)18-9-7-17(8-10-18)21-12-11-20(25-21)14-22(28)29/h3-10,15,20-21,25H,11-14H2,1-2H3,(H,28,29)/t20-,21-/m0/s1
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n/an/a 8n/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 5


(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 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 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 5


(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 15n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 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 5


(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 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 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))
BDBM50185151
PNG
((+/-)-trans-5-(4-(5-(4-isobutylphenyl)-1,2,4-oxadi...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(cc1)[C@@H]1CC[C@H](N1)C(O)=O
Show InChI InChI=1S/C23H25N3O3/c1-14(2)13-15-3-5-18(6-4-15)22-25-21(26-29-22)17-9-7-16(8-10-17)19-11-12-20(24-19)23(27)28/h3-10,14,19-20,24H,11-13H2,1-2H3,(H,27,28)/t19-,20-/m0/s1
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n/an/a 17n/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 5


(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 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 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 5


(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 20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 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 5


(Homo sapiens (Human))
BDBM50185144
PNG
((+/-)-3-(cis-5-(4-(5-(4-isobutylphenyl)-1,2,4-oxad...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(cc1)[C@H]1CC[C@@H](CCC(O)=O)N1
Show InChI InChI=1S/C25H29N3O3/c1-16(2)15-17-3-5-20(6-4-17)25-27-24(28-31-25)19-9-7-18(8-10-19)22-13-11-21(26-22)12-14-23(29)30/h3-10,16,21-22,26H,11-15H2,1-2H3,(H,29,30)/t21-,22+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 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 5


(Homo sapiens (Human))
BDBM50185147
PNG
((+/-)-2-(cis-5-(4-(5-(4-cyclopentyl-3-fluorophenyl...)
Show SMILES OC(=O)C[C@@H]1CC[C@@H](N1)c1ccc(cc1)-c1noc(n1)-c1ccc(C2CCCC2)c(F)c1
Show InChI InChI=1S/C25H26FN3O3/c26-21-13-18(9-11-20(21)15-3-1-2-4-15)25-28-24(29-32-25)17-7-5-16(6-8-17)22-12-10-19(27-22)14-23(30)31/h5-9,11,13,15,19,22,27H,1-4,10,12,14H2,(H,30,31)/t19-,22+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 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 5


(Homo sapiens (Human))
BDBM50185146
PNG
((+/-)-2-(cis-5-(4-(5-(4-cyclopentyl-2-fluorophenyl...)
Show SMILES OC(=O)C[C@@H]1CC[C@@H](N1)c1ccc(cc1)-c1noc(n1)-c1ccc(cc1F)C1CCCC1
Show InChI InChI=1S/C25H26FN3O3/c26-21-13-18(15-3-1-2-4-15)9-11-20(21)25-28-24(29-32-25)17-7-5-16(6-8-17)22-12-10-19(27-22)14-23(30)31/h5-9,11,13,15,19,22,27H,1-4,10,12,14H2,(H,30,31)/t19-,22+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 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))
BDBM50185148
PNG
((+/-)-cis-5-(4-(5-(4-isobutylphenyl)-1,2,4-oxadiaz...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(cc1)[C@H]1CC[C@H](N1)C(O)=O
Show InChI InChI=1S/C23H25N3O3/c1-14(2)13-15-3-5-18(6-4-15)22-25-21(26-29-22)17-9-7-16(8-10-17)19-11-12-20(24-19)23(27)28/h3-10,14,19-20,24H,11-13H2,1-2H3,(H,27,28)/t19-,20+/m1/s1
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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 5


(Homo sapiens (Human))
BDBM50185142
PNG
((+/-)-3-(trans-5-(4-(5-(4-isobutylphenyl)-1,2,4-ox...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(cc1)[C@@H]1CC[C@@H](CCC(O)=O)N1
Show InChI InChI=1S/C25H29N3O3/c1-16(2)15-17-3-5-20(6-4-17)25-27-24(28-31-25)19-9-7-18(8-10-19)22-13-11-21(26-22)12-14-23(29)30/h3-10,16,21-22,26H,11-15H2,1-2H3,(H,29,30)/t21-,22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 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 5


(Homo sapiens (Human))
BDBM50185150
PNG
((+/-)-2-(trans-5-(4-(5-(4-isobutylphenyl)-1,2,4-ox...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(cc1)[C@@H]1CC[C@@H](CC(O)=O)N1
Show InChI InChI=1S/C24H27N3O3/c1-15(2)13-16-3-5-19(6-4-16)24-26-23(27-30-24)18-9-7-17(8-10-18)21-12-11-20(25-21)14-22(28)29/h3-10,15,20-21,25H,11-14H2,1-2H3,(H,28,29)/t20-,21-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 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 5


(Homo sapiens (Human))
BDBM50185151
PNG
((+/-)-trans-5-(4-(5-(4-isobutylphenyl)-1,2,4-oxadi...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(cc1)[C@@H]1CC[C@H](N1)C(O)=O
Show InChI InChI=1S/C23H25N3O3/c1-14(2)13-15-3-5-18(6-4-15)22-25-21(26-29-22)17-9-7-16(8-10-17)19-11-12-20(24-19)23(27)28/h3-10,14,19-20,24H,11-13H2,1-2H3,(H,27,28)/t19-,20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 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 5


(Homo sapiens (Human))
BDBM50185149
PNG
((+/-)-2-(cis-5-(4-(5-(4-isobutylphenyl)-1,2,4-oxad...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(cc1)[C@H]1CC[C@@H](CC(O)=O)N1
Show InChI InChI=1S/C24H27N3O3/c1-15(2)13-16-3-5-19(6-4-16)24-26-23(27-30-24)18-9-7-17(8-10-18)21-12-11-20(25-21)14-22(28)29/h3-10,15,20-21,25H,11-14H2,1-2H3,(H,28,29)/t20-,21+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 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 4


(Homo sapiens (Human))
BDBM50185151
PNG
((+/-)-trans-5-(4-(5-(4-isobutylphenyl)-1,2,4-oxadi...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(cc1)[C@@H]1CC[C@H](N1)C(O)=O
Show InChI InChI=1S/C23H25N3O3/c1-14(2)13-15-3-5-18(6-4-15)22-25-21(26-29-22)17-9-7-16(8-10-17)19-11-12-20(24-19)23(27)28/h3-10,14,19-20,24H,11-13H2,1-2H3,(H,27,28)/t19-,20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P4 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 4


(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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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P4 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 4


(Homo sapiens (Human))
BDBM50185144
PNG
((+/-)-3-(cis-5-(4-(5-(4-isobutylphenyl)-1,2,4-oxad...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(cc1)[C@H]1CC[C@@H](CCC(O)=O)N1
Show InChI InChI=1S/C25H29N3O3/c1-16(2)15-17-3-5-20(6-4-17)25-27-24(28-31-25)19-9-7-18(8-10-19)22-13-11-21(26-22)12-14-23(29)30/h3-10,16,21-22,26H,11-15H2,1-2H3,(H,29,30)/t21-,22+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P4 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 4


(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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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P4 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 4


(Homo sapiens (Human))
BDBM50185142
PNG
((+/-)-3-(trans-5-(4-(5-(4-isobutylphenyl)-1,2,4-ox...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(cc1)[C@@H]1CC[C@@H](CCC(O)=O)N1
Show InChI InChI=1S/C25H29N3O3/c1-16(2)15-17-3-5-20(6-4-17)25-27-24(28-31-25)19-9-7-18(8-10-19)22-13-11-21(26-22)12-14-23(29)30/h3-10,16,21-22,26H,11-15H2,1-2H3,(H,29,30)/t21-,22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P4 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 4


(Homo sapiens (Human))
BDBM50185150
PNG
((+/-)-2-(trans-5-(4-(5-(4-isobutylphenyl)-1,2,4-ox...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(cc1)[C@@H]1CC[C@@H](CC(O)=O)N1
Show InChI InChI=1S/C24H27N3O3/c1-15(2)13-16-3-5-19(6-4-16)24-26-23(27-30-24)18-9-7-17(8-10-18)21-12-11-20(25-21)14-22(28)29/h3-10,15,20-21,25H,11-14H2,1-2H3,(H,28,29)/t20-,21-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P4 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 4


(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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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P4 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 4


(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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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P4 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 4


(Homo sapiens (Human))
BDBM50185149
PNG
((+/-)-2-(cis-5-(4-(5-(4-isobutylphenyl)-1,2,4-oxad...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(cc1)[C@H]1CC[C@@H](CC(O)=O)N1
Show InChI InChI=1S/C24H27N3O3/c1-15(2)13-16-3-5-19(6-4-16)24-26-23(27-30-24)18-9-7-17(8-10-18)21-12-11-20(25-21)14-22(28)29/h3-10,15,20-21,25H,11-14H2,1-2H3,(H,28,29)/t20-,21+/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P4 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 4


(Homo sapiens (Human))
BDBM50185148
PNG
((+/-)-cis-5-(4-(5-(4-isobutylphenyl)-1,2,4-oxadiaz...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(cc1)[C@H]1CC[C@H](N1)C(O)=O
Show InChI InChI=1S/C23H25N3O3/c1-14(2)13-15-3-5-18(6-4-15)22-25-21(26-29-22)17-9-7-16(8-10-17)19-11-12-20(24-19)23(27)28/h3-10,14,19-20,24H,11-13H2,1-2H3,(H,27,28)/t19-,20+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P4 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 5


(Homo sapiens (Human))
BDBM50185148
PNG
((+/-)-cis-5-(4-(5-(4-isobutylphenyl)-1,2,4-oxadiaz...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(cc1)[C@H]1CC[C@H](N1)C(O)=O
Show InChI InChI=1S/C23H25N3O3/c1-14(2)13-15-3-5-18(6-4-15)22-25-21(26-29-22)17-9-7-16(8-10-17)19-11-12-20(24-19)23(27)28/h3-10,14,19-20,24H,11-13H2,1-2H3,(H,27,28)/t19-,20+/m1/s1
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n/an/a 1.28E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P5 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 4


(Homo sapiens (Human))
BDBM50185146
PNG
((+/-)-2-(cis-5-(4-(5-(4-cyclopentyl-2-fluorophenyl...)
Show SMILES OC(=O)C[C@@H]1CC[C@@H](N1)c1ccc(cc1)-c1noc(n1)-c1ccc(cc1F)C1CCCC1
Show InChI InChI=1S/C25H26FN3O3/c26-21-13-18(15-3-1-2-4-15)9-11-20(21)25-28-24(29-32-25)17-7-5-16(6-8-17)22-12-10-19(27-22)14-23(30)31/h5-9,11,13,15,19,22,27H,1-4,10,12,14H2,(H,30,31)/t19-,22+/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P4 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 4


(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 1.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P4 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 3


(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 1.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P3 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 4


(Homo sapiens (Human))
BDBM50185147
PNG
((+/-)-2-(cis-5-(4-(5-(4-cyclopentyl-3-fluorophenyl...)
Show SMILES OC(=O)C[C@@H]1CC[C@@H](N1)c1ccc(cc1)-c1noc(n1)-c1ccc(C2CCCC2)c(F)c1
Show InChI InChI=1S/C25H26FN3O3/c26-21-13-18(9-11-20(21)15-3-1-2-4-15)25-28-24(29-32-25)17-7-5-16(6-8-17)22-12-10-19(27-22)14-23(30)31/h5-9,11,13,15,19,22,27H,1-4,10,12,14H2,(H,30,31)/t19-,22+/m0/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P4 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 3


(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 2.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P3 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 3


(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 2.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P3 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 3


(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 3.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P3 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 3


(Homo sapiens (Human))
BDBM50185142
PNG
((+/-)-3-(trans-5-(4-(5-(4-isobutylphenyl)-1,2,4-ox...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(cc1)[C@@H]1CC[C@@H](CCC(O)=O)N1
Show InChI InChI=1S/C25H29N3O3/c1-16(2)15-17-3-5-20(6-4-17)25-27-24(28-31-25)19-9-7-18(8-10-19)22-13-11-21(26-22)12-14-23(29)30/h3-10,16,21-22,26H,11-15H2,1-2H3,(H,29,30)/t21-,22-/m0/s1
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n/an/a 6.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P3 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 3


(Homo sapiens (Human))
BDBM50185147
PNG
((+/-)-2-(cis-5-(4-(5-(4-cyclopentyl-3-fluorophenyl...)
Show SMILES OC(=O)C[C@@H]1CC[C@@H](N1)c1ccc(cc1)-c1noc(n1)-c1ccc(C2CCCC2)c(F)c1
Show InChI InChI=1S/C25H26FN3O3/c26-21-13-18(9-11-20(21)15-3-1-2-4-15)25-28-24(29-32-25)17-7-5-16(6-8-17)22-12-10-19(27-22)14-23(30)31/h5-9,11,13,15,19,22,27H,1-4,10,12,14H2,(H,30,31)/t19-,22+/m0/s1
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n/an/a 7.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P3 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 3


(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 7.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P3 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 3


(Homo sapiens (Human))
BDBM50185150
PNG
((+/-)-2-(trans-5-(4-(5-(4-isobutylphenyl)-1,2,4-ox...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(cc1)[C@@H]1CC[C@@H](CC(O)=O)N1
Show InChI InChI=1S/C24H27N3O3/c1-15(2)13-16-3-5-19(6-4-16)24-26-23(27-30-24)18-9-7-17(8-10-18)21-12-11-20(25-21)14-22(28)29/h3-10,15,20-21,25H,11-14H2,1-2H3,(H,28,29)/t20-,21-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P3 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 3


(Homo sapiens (Human))
BDBM50185148
PNG
((+/-)-cis-5-(4-(5-(4-isobutylphenyl)-1,2,4-oxadiaz...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(cc1)[C@H]1CC[C@H](N1)C(O)=O
Show InChI InChI=1S/C23H25N3O3/c1-14(2)13-15-3-5-18(6-4-15)22-25-21(26-29-22)17-9-7-16(8-10-17)19-11-12-20(24-19)23(27)28/h3-10,14,19-20,24H,11-13H2,1-2H3,(H,27,28)/t19-,20+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P3 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 2


(Homo sapiens (Human))
BDBM50185151
PNG
((+/-)-trans-5-(4-(5-(4-isobutylphenyl)-1,2,4-oxadi...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(cc1)[C@@H]1CC[C@H](N1)C(O)=O
Show InChI InChI=1S/C23H25N3O3/c1-14(2)13-15-3-5-18(6-4-15)22-25-21(26-29-22)17-9-7-16(8-10-17)19-11-12-20(24-19)23(27)28/h3-10,14,19-20,24H,11-13H2,1-2H3,(H,27,28)/t19-,20-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P2 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 3


(Homo sapiens (Human))
BDBM50185146
PNG
((+/-)-2-(cis-5-(4-(5-(4-cyclopentyl-2-fluorophenyl...)
Show SMILES OC(=O)C[C@@H]1CC[C@@H](N1)c1ccc(cc1)-c1noc(n1)-c1ccc(cc1F)C1CCCC1
Show InChI InChI=1S/C25H26FN3O3/c26-21-13-18(15-3-1-2-4-15)9-11-20(21)25-28-24(29-32-25)17-7-5-16(6-8-17)22-12-10-19(27-22)14-23(30)31/h5-9,11,13,15,19,22,27H,1-4,10,12,14H2,(H,30,31)/t19-,22+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P3 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
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