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BDBM65173 US10166249, Example 522::US9522888, 522

SMILES: N[C@]1(COP(O)(O)=O)CC[C@@H](C1)c1ccc2C[C@H](CSCCc3ccccc3)CCc2c1

InChI Key: InChIKey=JJGLVCBKLNVALV-NSGNNBLENA-N

Data: 2 IC50  6 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 65173   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM65173
PNG
(US10166249, Example 522 | US9522888, 522)
Show SMILES N[C@]1(COP(O)(O)=O)CC[C@@H](C1)c1ccc2C[C@H](CSCCc3ccccc3)CCc2c1 |r|
Show InChI InChI=1/C25H34NO4PS/c26-25(18-30-31(27,28)29)12-10-24(16-25)23-9-8-21-14-20(6-7-22(21)15-23)17-32-13-11-19-4-2-1-3-5-19/h1-5,8-9,15,20,24H,6-7,10-14,16-18,26H2,(H2,27,28,29)/t20-,24+,25-/s2
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n/an/a<10n/an/an/an/a7.525



Bristol-Myers Squibb Company

US Patent


Assay Description
Membranes were prepared from CHO cells expressing human S1P1. Cells pellets (1x10^9 cells/pellet) were suspended in buffer containing 20 mM HEPES (4-...


US Patent US9522888 (2016)


BindingDB Entry DOI: 10.7270/Q20K27HV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM65173
PNG
(US10166249, Example 522 | US9522888, 522)
Show SMILES N[C@]1(COP(O)(O)=O)CC[C@@H](C1)c1ccc2C[C@H](CSCCc3ccccc3)CCc2c1 |r|
Show InChI InChI=1/C25H34NO4PS/c26-25(18-30-31(27,28)29)12-10-24(16-25)23-9-8-21-14-20(6-7-22(21)15-23)17-32-13-11-19-4-2-1-3-5-19/h1-5,8-9,15,20,24H,6-7,10-14,16-18,26H2,(H2,27,28,29)/t20-,24+,25-/s2
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n/an/an/an/a 55n/an/an/a60



Bristol-Myers Squibb Company

US Patent


Assay Description
Compounds were loaded in a 384 Falcon v-bottom plate (0.5 ul/well in a 11 point, 3-fold dilution). Membranes prepared from S1P1/CHO cells or EDG3-Gal...


US Patent US9522888 (2016)


BindingDB Entry DOI: 10.7270/Q20K27HV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM65173
PNG
(US10166249, Example 522 | US9522888, 522)
Show SMILES N[C@]1(COP(O)(O)=O)CC[C@@H](C1)c1ccc2C[C@H](CSCCc3ccccc3)CCc2c1 |r|
Show InChI InChI=1/C25H34NO4PS/c26-25(18-30-31(27,28)29)12-10-24(16-25)23-9-8-21-14-20(6-7-22(21)15-23)17-32-13-11-19-4-2-1-3-5-19/h1-5,8-9,15,20,24H,6-7,10-14,16-18,26H2,(H2,27,28,29)/t20-,24+,25-/s2
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n/an/an/an/a 55n/an/an/a37



Bristol-Myers Squibb Company

US Patent


Assay Description
hS1P1/CHO cells were plated into BD Amine 384-well plates the day before the assay. On the day of the assay, growth medium was removed and replaced w...


US Patent US9522888 (2016)


BindingDB Entry DOI: 10.7270/Q20K27HV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM65173
PNG
(US10166249, Example 522 | US9522888, 522)
Show SMILES N[C@]1(COP(O)(O)=O)CC[C@@H](C1)c1ccc2C[C@H](CSCCc3ccccc3)CCc2c1 |r|
Show InChI InChI=1/C25H34NO4PS/c26-25(18-30-31(27,28)29)12-10-24(16-25)23-9-8-21-14-20(6-7-22(21)15-23)17-32-13-11-19-4-2-1-3-5-19/h1-5,8-9,15,20,24H,6-7,10-14,16-18,26H2,(H2,27,28,29)/t20-,24+,25-/s2
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n/an/an/an/a>625n/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US10166249 (2019)


Article DOI: 10.1016/j.bmcl.2007.07.104
BindingDB Entry DOI: 10.7270/Q2S75JCM
More data for this
Ligand-Target Pair
Sphingosine-1-phosphate lyase 1


(Homo sapiens (Human))
BDBM65173
PNG
(US10166249, Example 522 | US9522888, 522)
Show SMILES N[C@]1(COP(O)(O)=O)CC[C@@H](C1)c1ccc2C[C@H](CSCCc3ccccc3)CCc2c1 |r|
Show InChI InChI=1/C25H34NO4PS/c26-25(18-30-31(27,28)29)12-10-24(16-25)23-9-8-21-14-20(6-7-22(21)15-23)17-32-13-11-19-4-2-1-3-5-19/h1-5,8-9,15,20,24H,6-7,10-14,16-18,26H2,(H2,27,28,29)/t20-,24+,25-/s2
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n/an/a<10n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US10166249 (2019)


Article DOI: 10.1016/j.bmcl.2007.07.104
BindingDB Entry DOI: 10.7270/Q2S75JCM
More data for this
Ligand-Target Pair
Sphingosine-1-phosphate lyase 1


(Homo sapiens (Human))
BDBM65173
PNG
(US10166249, Example 522 | US9522888, 522)
Show SMILES N[C@]1(COP(O)(O)=O)CC[C@@H](C1)c1ccc2C[C@H](CSCCc3ccccc3)CCc2c1 |r|
Show InChI InChI=1/C25H34NO4PS/c26-25(18-30-31(27,28)29)12-10-24(16-25)23-9-8-21-14-20(6-7-22(21)15-23)17-32-13-11-19-4-2-1-3-5-19/h1-5,8-9,15,20,24H,6-7,10-14,16-18,26H2,(H2,27,28,29)/t20-,24+,25-/s2
PDB

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n/an/an/an/a 55n/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US10166249 (2019)


Article DOI: 10.1016/j.bmcl.2007.07.104
BindingDB Entry DOI: 10.7270/Q2S75JCM
More data for this
Ligand-Target Pair
Sphingosine-1-phosphate lyase 1


(Homo sapiens (Human))
BDBM65173
PNG
(US10166249, Example 522 | US9522888, 522)
Show SMILES N[C@]1(COP(O)(O)=O)CC[C@@H](C1)c1ccc2C[C@H](CSCCc3ccccc3)CCc2c1 |r|
Show InChI InChI=1/C25H34NO4PS/c26-25(18-30-31(27,28)29)12-10-24(16-25)23-9-8-21-14-20(6-7-22(21)15-23)17-32-13-11-19-4-2-1-3-5-19/h1-5,8-9,15,20,24H,6-7,10-14,16-18,26H2,(H2,27,28,29)/t20-,24+,25-/s2
PDB

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n/an/an/an/a 55n/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US10166249 (2019)


Article DOI: 10.1016/j.bmcl.2007.07.104
BindingDB Entry DOI: 10.7270/Q2S75JCM
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM65173
PNG
(US10166249, Example 522 | US9522888, 522)
Show SMILES N[C@]1(COP(O)(O)=O)CC[C@@H](C1)c1ccc2C[C@H](CSCCc3ccccc3)CCc2c1 |r|
Show InChI InChI=1/C25H34NO4PS/c26-25(18-30-31(27,28)29)12-10-24(16-25)23-9-8-21-14-20(6-7-22(21)15-23)17-32-13-11-19-4-2-1-3-5-19/h1-5,8-9,15,20,24H,6-7,10-14,16-18,26H2,(H2,27,28,29)/t20-,24+,25-/s2
NCI pathway
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n/an/an/an/a>625n/an/an/a60



Bristol-Myers Squibb Company

US Patent


Assay Description
Compounds were loaded in a 384 Falcon v-bottom plate (0.5 ul/well in a 11 point, 3-fold dilution). Membranes prepared from S1P1/CHO cells or EDG3-Gal...


US Patent US9522888 (2016)


BindingDB Entry DOI: 10.7270/Q20K27HV
More data for this
Ligand-Target Pair