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BDBM65191 US10166249, Example 533::US9522888, 533

SMILES: CCSCC[C@@H]1CCc2cc(ccc2C1)[C@H]1CC[C@](N)(COP(O)(O)=O)C1

InChI Key: InChIKey=QXZCECIZJALXNJ-HUYOIKENNA-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 = 65191   
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))
BDBM65191
PNG
(US10166249, Example 533 | US9522888, 533)
Show SMILES CCSCC[C@@H]1CCc2cc(ccc2C1)[C@H]1CC[C@](N)(COP(O)(O)=O)C1 |r|
Show InChI InChI=1/C20H32NO4PS/c1-2-27-10-8-15-3-4-17-12-18(6-5-16(17)11-15)19-7-9-20(21,13-19)14-25-26(22,23)24/h5-6,12,15,19H,2-4,7-11,13-14,21H2,1H3,(H2,22,23,24)/t15-,19-,20+/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))
BDBM65191
PNG
(US10166249, Example 533 | US9522888, 533)
Show SMILES CCSCC[C@@H]1CCc2cc(ccc2C1)[C@H]1CC[C@](N)(COP(O)(O)=O)C1 |r|
Show InChI InChI=1/C20H32NO4PS/c1-2-27-10-8-15-3-4-17-12-18(6-5-16(17)11-15)19-7-9-20(21,13-19)14-25-26(22,23)24/h5-6,12,15,19H,2-4,7-11,13-14,21H2,1H3,(H2,22,23,24)/t15-,19-,20+/s2
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n/an/an/an/a<10n/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))
BDBM65191
PNG
(US10166249, Example 533 | US9522888, 533)
Show SMILES CCSCC[C@@H]1CCc2cc(ccc2C1)[C@H]1CC[C@](N)(COP(O)(O)=O)C1 |r|
Show InChI InChI=1/C20H32NO4PS/c1-2-27-10-8-15-3-4-17-12-18(6-5-16(17)11-15)19-7-9-20(21,13-19)14-25-26(22,23)24/h5-6,12,15,19H,2-4,7-11,13-14,21H2,1H3,(H2,22,23,24)/t15-,19-,20+/s2
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n/an/an/an/a<10n/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))
BDBM65191
PNG
(US10166249, Example 533 | US9522888, 533)
Show SMILES CCSCC[C@@H]1CCc2cc(ccc2C1)[C@H]1CC[C@](N)(COP(O)(O)=O)C1 |r|
Show InChI InChI=1/C20H32NO4PS/c1-2-27-10-8-15-3-4-17-12-18(6-5-16(17)11-15)19-7-9-20(21,13-19)14-25-26(22,23)24/h5-6,12,15,19H,2-4,7-11,13-14,21H2,1H3,(H2,22,23,24)/t15-,19-,20+/s2
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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))
BDBM65191
PNG
(US10166249, Example 533 | US9522888, 533)
Show SMILES CCSCC[C@@H]1CCc2cc(ccc2C1)[C@H]1CC[C@](N)(COP(O)(O)=O)C1 |r|
Show InChI InChI=1/C20H32NO4PS/c1-2-27-10-8-15-3-4-17-12-18(6-5-16(17)11-15)19-7-9-20(21,13-19)14-25-26(22,23)24/h5-6,12,15,19H,2-4,7-11,13-14,21H2,1H3,(H2,22,23,24)/t15-,19-,20+/s2
PDB

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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))
BDBM65191
PNG
(US10166249, Example 533 | US9522888, 533)
Show SMILES CCSCC[C@@H]1CCc2cc(ccc2C1)[C@H]1CC[C@](N)(COP(O)(O)=O)C1 |r|
Show InChI InChI=1/C20H32NO4PS/c1-2-27-10-8-15-3-4-17-12-18(6-5-16(17)11-15)19-7-9-20(21,13-19)14-25-26(22,23)24/h5-6,12,15,19H,2-4,7-11,13-14,21H2,1H3,(H2,22,23,24)/t15-,19-,20+/s2
PDB

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n/an/an/an/a<10n/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))
BDBM65191
PNG
(US10166249, Example 533 | US9522888, 533)
Show SMILES CCSCC[C@@H]1CCc2cc(ccc2C1)[C@H]1CC[C@](N)(COP(O)(O)=O)C1 |r|
Show InChI InChI=1/C20H32NO4PS/c1-2-27-10-8-15-3-4-17-12-18(6-5-16(17)11-15)19-7-9-20(21,13-19)14-25-26(22,23)24/h5-6,12,15,19H,2-4,7-11,13-14,21H2,1H3,(H2,22,23,24)/t15-,19-,20+/s2
PDB

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antibodypedia
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n/an/an/an/a<10n/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))
BDBM65191
PNG
(US10166249, Example 533 | US9522888, 533)
Show SMILES CCSCC[C@@H]1CCc2cc(ccc2C1)[C@H]1CC[C@](N)(COP(O)(O)=O)C1 |r|
Show InChI InChI=1/C20H32NO4PS/c1-2-27-10-8-15-3-4-17-12-18(6-5-16(17)11-15)19-7-9-20(21,13-19)14-25-26(22,23)24/h5-6,12,15,19H,2-4,7-11,13-14,21H2,1H3,(H2,22,23,24)/t15-,19-,20+/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