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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 2667   
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 5


(Homo sapiens (Human))
BDBM22202
PNG
(S1P | [32P]S1P | [33P]S1P | sphingosine-1-phosphat...)
Show SMILES CCCCCCCCCCCCC\C=C/C(O)C(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-
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PubMed
0.920 -47.9n/an/an/an/an/a7.54



Mitsubishi Pharma Corporation



Assay Description
Ki Values were determined by competition of [32P]-S1P binding to stably transfected CHO (S1P1,2,4) or RH7777 (S1P3,5) cells expressing the indicated ...


Bioorg Med Chem 13: 425-32 (2005)


Article DOI: 10.1016/j.bmc.2004.10.008
BindingDB Entry DOI: 10.7270/Q257199Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM22202
PNG
(S1P | [32P]S1P | [33P]S1P | sphingosine-1-phosphat...)
Show SMILES CCCCCCCCCCCCC\C=C/C(O)C(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-
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PubMed
1.20 -47.3n/an/an/an/an/a7.54



Mitsubishi Pharma Corporation



Assay Description
Ki Values were determined by competition of [32P]-S1P binding to stably transfected CHO (S1P1,2,4) or RH7777 (S1P3,5) cells expressing the indicated ...


Bioorg Med Chem 13: 425-32 (2005)


Article DOI: 10.1016/j.bmc.2004.10.008
BindingDB Entry DOI: 10.7270/Q257199Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM23165
PNG
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1 |r|
Show InChI InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m0/s1
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PubMed
2.10 -46.0n/an/an/an/an/a7.54



Mitsubishi Pharma Corporation



Assay Description
Ki Values were determined by competition of [32P]-S1P binding to stably transfected CHO (S1P1,2,4) or RH7777 (S1P3,5) cells expressing the indicated ...


Bioorg Med Chem 13: 425-32 (2005)


Article DOI: 10.1016/j.bmc.2004.10.008
BindingDB Entry DOI: 10.7270/Q257199Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM23165
PNG
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1 |r|
Show InChI InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m0/s1
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2.20 -45.9n/an/an/an/an/a7.54



Mitsubishi Pharma Corporation



Assay Description
Ki Values were determined by competition of [32P]-S1P binding to stably transfected CHO (S1P1,2,4) or RH7777 (S1P3,5) cells expressing the indicated ...


Bioorg Med Chem 13: 425-32 (2005)


Article DOI: 10.1016/j.bmc.2004.10.008
BindingDB Entry DOI: 10.7270/Q257199Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 4


(Homo sapiens (Human))
BDBM22202
PNG
(S1P | [32P]S1P | [33P]S1P | sphingosine-1-phosphat...)
Show SMILES CCCCCCCCCCCCC\C=C/C(O)C(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-
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PubMed
2.70 -45.5n/an/an/an/an/a7.54



Mitsubishi Pharma Corporation



Assay Description
Ki Values were determined by competition of [32P]-S1P binding to stably transfected CHO (S1P1,2,4) or RH7777 (S1P3,5) cells expressing the indicated ...


Bioorg Med Chem 13: 425-32 (2005)


Article DOI: 10.1016/j.bmc.2004.10.008
BindingDB Entry DOI: 10.7270/Q257199Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM22202
PNG
(S1P | [32P]S1P | [33P]S1P | sphingosine-1-phosphat...)
Show SMILES CCCCCCCCCCCCC\C=C/C(O)C(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-
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3.40 -44.9n/an/an/an/an/a7.54



Mitsubishi Pharma Corporation



Assay Description
Ki Values were determined by competition of [32P]-S1P binding to stably transfected CHO (S1P1,2,4) or RH7777 (S1P3,5) cells expressing the indicated ...


Bioorg Med Chem 13: 425-32 (2005)


Article DOI: 10.1016/j.bmc.2004.10.008
BindingDB Entry DOI: 10.7270/Q257199Q
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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4.10 -44.5n/an/an/an/an/a7.54



Mitsubishi Pharma Corporation



Assay Description
Ki Values were determined by competition of [32P]-S1P binding to stably transfected CHO (S1P1,2,4) or RH7777 (S1P3,5) cells expressing the indicated ...


Bioorg Med Chem 13: 425-32 (2005)


Article DOI: 10.1016/j.bmc.2004.10.008
BindingDB Entry DOI: 10.7270/Q257199Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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4.20 -44.4n/an/an/an/an/a7.54



Mitsubishi Pharma Corporation



Assay Description
Ki Values were determined by competition of [32P]-S1P binding to stably transfected CHO (S1P1,2,4) or RH7777 (S1P3,5) cells expressing the indicated ...


Bioorg Med Chem 13: 425-32 (2005)


Article DOI: 10.1016/j.bmc.2004.10.008
BindingDB Entry DOI: 10.7270/Q257199Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM22202
PNG
(S1P | [32P]S1P | [33P]S1P | sphingosine-1-phosphat...)
Show SMILES CCCCCCCCCCCCC\C=C/C(O)C(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-
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PubMed
5.40 -43.9n/an/an/an/an/a7.54



Mitsubishi Pharma Corporation



Assay Description
Ki Values were determined by competition of [32P]-S1P binding to stably transfected CHO (S1P1,2,4) or RH7777 (S1P3,5) cells expressing the indicated ...


Bioorg Med Chem 13: 425-32 (2005)


Article DOI: 10.1016/j.bmc.2004.10.008
BindingDB Entry DOI: 10.7270/Q257199Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM23165
PNG
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1 |r|
Show InChI InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m0/s1
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PubMed
5.90 -43.7n/an/an/an/an/a7.54



Mitsubishi Pharma Corporation



Assay Description
Ki Values were determined by competition of [32P]-S1P binding to stably transfected CHO (S1P1,2,4) or RH7777 (S1P3,5) cells expressing the indicated ...


Bioorg Med Chem 13: 425-32 (2005)


Article DOI: 10.1016/j.bmc.2004.10.008
BindingDB Entry DOI: 10.7270/Q257199Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sphingosine 1-phosphate receptor 3


(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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13 -41.8n/an/an/an/an/a7.54



Mitsubishi Pharma Corporation



Assay Description
Ki Values were determined by competition of [32P]-S1P binding to stably transfected CHO (S1P1,2,4) or RH7777 (S1P3,5) cells expressing the indicated ...


Bioorg Med Chem 13: 425-32 (2005)


Article DOI: 10.1016/j.bmc.2004.10.008
BindingDB Entry DOI: 10.7270/Q257199Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sphingosine 1-phosphate receptor 4


(Homo sapiens (Human))
BDBM23165
PNG
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1 |r|
Show InChI InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m0/s1
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23 -40.5n/an/an/an/an/a7.54



Mitsubishi Pharma Corporation



Assay Description
Ki Values were determined by competition of [32P]-S1P binding to stably transfected CHO (S1P1,2,4) or RH7777 (S1P3,5) cells expressing the indicated ...


Bioorg Med Chem 13: 425-32 (2005)


Article DOI: 10.1016/j.bmc.2004.10.008
BindingDB Entry DOI: 10.7270/Q257199Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 4


(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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PubMed
37 -39.4n/an/an/an/an/a7.54



Mitsubishi Pharma Corporation



Assay Description
Ki Values were determined by competition of [32P]-S1P binding to stably transfected CHO (S1P1,2,4) or RH7777 (S1P3,5) cells expressing the indicated ...


Bioorg Med Chem 13: 425-32 (2005)


Article DOI: 10.1016/j.bmc.2004.10.008
BindingDB Entry DOI: 10.7270/Q257199Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 4


(Homo sapiens (Human))
BDBM23164
PNG
(CHEMBL190006 | FTY720-phosphate, (R)-2 | [(2R)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@@](N)(CO)COP(O)(O)=O)cc1 |r|
Show InChI InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m1/s1
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105 -37.0n/an/an/an/an/a7.54



Mitsubishi Pharma Corporation



Assay Description
Ki Values were determined by competition of [32P]-S1P binding to stably transfected CHO (S1P1,2,4) or RH7777 (S1P3,5) cells expressing the indicated ...


Bioorg Med Chem 13: 425-32 (2005)


Article DOI: 10.1016/j.bmc.2004.10.008
BindingDB Entry DOI: 10.7270/Q257199Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM23164
PNG
(CHEMBL190006 | FTY720-phosphate, (R)-2 | [(2R)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@@](N)(CO)COP(O)(O)=O)cc1 |r|
Show InChI InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m1/s1
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121 -36.7n/an/an/an/an/a7.54



Mitsubishi Pharma Corporation



Assay Description
Ki Values were determined by competition of [32P]-S1P binding to stably transfected CHO (S1P1,2,4) or RH7777 (S1P3,5) cells expressing the indicated ...


Bioorg Med Chem 13: 425-32 (2005)


Article DOI: 10.1016/j.bmc.2004.10.008
BindingDB Entry DOI: 10.7270/Q257199Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM23164
PNG
(CHEMBL190006 | FTY720-phosphate, (R)-2 | [(2R)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@@](N)(CO)COP(O)(O)=O)cc1 |r|
Show InChI InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m1/s1
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277 -34.8n/an/an/an/an/a7.54



Mitsubishi Pharma Corporation



Assay Description
Ki Values were determined by competition of [32P]-S1P binding to stably transfected CHO (S1P1,2,4) or RH7777 (S1P3,5) cells expressing the indicated ...


Bioorg Med Chem 13: 425-32 (2005)


Article DOI: 10.1016/j.bmc.2004.10.008
BindingDB Entry DOI: 10.7270/Q257199Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM23164
PNG
(CHEMBL190006 | FTY720-phosphate, (R)-2 | [(2R)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@@](N)(CO)COP(O)(O)=O)cc1 |r|
Show InChI InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m1/s1
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PubMed
586 -33.1n/an/an/an/an/a7.54



Mitsubishi Pharma Corporation



Assay Description
Ki Values were determined by competition of [32P]-S1P binding to stably transfected CHO (S1P1,2,4) or RH7777 (S1P3,5) cells expressing the indicated ...


Bioorg Med Chem 13: 425-32 (2005)


Article DOI: 10.1016/j.bmc.2004.10.008
BindingDB Entry DOI: 10.7270/Q257199Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM23164
PNG
(CHEMBL190006 | FTY720-phosphate, (R)-2 | [(2R)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@@](N)(CO)COP(O)(O)=O)cc1 |r|
Show InChI InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m1/s1
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PubMed
>1.00E+3>-31.8n/an/an/an/an/a7.54



Mitsubishi Pharma Corporation



Assay Description
Ki Values were determined by competition of [32P]-S1P binding to stably transfected CHO (S1P1,2,4) or RH7777 (S1P3,5) cells expressing the indicated ...


Bioorg Med Chem 13: 425-32 (2005)


Article DOI: 10.1016/j.bmc.2004.10.008
BindingDB Entry DOI: 10.7270/Q257199Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(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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Article
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>1.00E+3>-31.8n/an/an/an/an/a7.54



Mitsubishi Pharma Corporation



Assay Description
Ki Values were determined by competition of [32P]-S1P binding to stably transfected CHO (S1P1,2,4) or RH7777 (S1P3,5) cells expressing the indicated ...


Bioorg Med Chem 13: 425-32 (2005)


Article DOI: 10.1016/j.bmc.2004.10.008
BindingDB Entry DOI: 10.7270/Q257199Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM23165
PNG
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1 |r|
Show InChI InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m0/s1
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CHEMBL
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Article
PubMed
>1.00E+3>-31.8n/an/an/an/an/a7.54



Mitsubishi Pharma Corporation



Assay Description
Ki Values were determined by competition of [32P]-S1P binding to stably transfected CHO (S1P1,2,4) or RH7777 (S1P3,5) cells expressing the indicated ...


Bioorg Med Chem 13: 425-32 (2005)


Article DOI: 10.1016/j.bmc.2004.10.008
BindingDB Entry DOI: 10.7270/Q257199Q
More data for this
Ligand-Target Pair