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BDBM65185 US10166249, Example 529::US9522888, 529

SMILES: COc1ccc(SC[C@@H]2CCc3cc(ccc3C2)[C@H]2CC[C@](N)(COP(O)(O)=O)C2)cc1

InChI Key: InChIKey=GABYFFSFYPSLNI-BCCMKGHONA-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 = 65185   
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))
BDBM65185
PNG
(US10166249, Example 529 | US9522888, 529)
Show SMILES COc1ccc(SC[C@@H]2CCc3cc(ccc3C2)[C@H]2CC[C@](N)(COP(O)(O)=O)C2)cc1 |r|
Show InChI InChI=1/C24H32NO5PS/c1-29-22-6-8-23(9-7-22)32-15-17-2-3-19-13-20(5-4-18(19)12-17)21-10-11-24(25,14-21)16-30-31(26,27)28/h4-9,13,17,21H,2-3,10-12,14-16,25H2,1H3,(H2,26,27,28)/t17-,21+,24-/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))
BDBM65185
PNG
(US10166249, Example 529 | US9522888, 529)
Show SMILES COc1ccc(SC[C@@H]2CCc3cc(ccc3C2)[C@H]2CC[C@](N)(COP(O)(O)=O)C2)cc1 |r|
Show InChI InChI=1/C24H32NO5PS/c1-29-22-6-8-23(9-7-22)32-15-17-2-3-19-13-20(5-4-18(19)12-17)21-10-11-24(25,14-21)16-30-31(26,27)28/h4-9,13,17,21H,2-3,10-12,14-16,25H2,1H3,(H2,26,27,28)/t17-,21+,24-/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))
BDBM65185
PNG
(US10166249, Example 529 | US9522888, 529)
Show SMILES COc1ccc(SC[C@@H]2CCc3cc(ccc3C2)[C@H]2CC[C@](N)(COP(O)(O)=O)C2)cc1 |r|
Show InChI InChI=1/C24H32NO5PS/c1-29-22-6-8-23(9-7-22)32-15-17-2-3-19-13-20(5-4-18(19)12-17)21-10-11-24(25,14-21)16-30-31(26,27)28/h4-9,13,17,21H,2-3,10-12,14-16,25H2,1H3,(H2,26,27,28)/t17-,21+,24-/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))
BDBM65185
PNG
(US10166249, Example 529 | US9522888, 529)
Show SMILES COc1ccc(SC[C@@H]2CCc3cc(ccc3C2)[C@H]2CC[C@](N)(COP(O)(O)=O)C2)cc1 |r|
Show InChI InChI=1/C24H32NO5PS/c1-29-22-6-8-23(9-7-22)32-15-17-2-3-19-13-20(5-4-18(19)12-17)21-10-11-24(25,14-21)16-30-31(26,27)28/h4-9,13,17,21H,2-3,10-12,14-16,25H2,1H3,(H2,26,27,28)/t17-,21+,24-/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)


BindingDB Entry DOI: 10.7270/Q2S75JCM
More data for this
Ligand-Target Pair
Sphingosine-1-phosphate lyase 1


(Homo sapiens (Human))
BDBM65185
PNG
(US10166249, Example 529 | US9522888, 529)
Show SMILES COc1ccc(SC[C@@H]2CCc3cc(ccc3C2)[C@H]2CC[C@](N)(COP(O)(O)=O)C2)cc1 |r|
Show InChI InChI=1/C24H32NO5PS/c1-29-22-6-8-23(9-7-22)32-15-17-2-3-19-13-20(5-4-18(19)12-17)21-10-11-24(25,14-21)16-30-31(26,27)28/h4-9,13,17,21H,2-3,10-12,14-16,25H2,1H3,(H2,26,27,28)/t17-,21+,24-/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)


BindingDB Entry DOI: 10.7270/Q2S75JCM
More data for this
Ligand-Target Pair
Sphingosine-1-phosphate lyase 1


(Homo sapiens (Human))
BDBM65185
PNG
(US10166249, Example 529 | US9522888, 529)
Show SMILES COc1ccc(SC[C@@H]2CCc3cc(ccc3C2)[C@H]2CC[C@](N)(COP(O)(O)=O)C2)cc1 |r|
Show InChI InChI=1/C24H32NO5PS/c1-29-22-6-8-23(9-7-22)32-15-17-2-3-19-13-20(5-4-18(19)12-17)21-10-11-24(25,14-21)16-30-31(26,27)28/h4-9,13,17,21H,2-3,10-12,14-16,25H2,1H3,(H2,26,27,28)/t17-,21+,24-/s2
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n/an/an/an/a 55n/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US10166249 (2019)


BindingDB Entry DOI: 10.7270/Q2S75JCM
More data for this
Ligand-Target Pair
Sphingosine-1-phosphate lyase 1


(Homo sapiens (Human))
BDBM65185
PNG
(US10166249, Example 529 | US9522888, 529)
Show SMILES COc1ccc(SC[C@@H]2CCc3cc(ccc3C2)[C@H]2CC[C@](N)(COP(O)(O)=O)C2)cc1 |r|
Show InChI InChI=1/C24H32NO5PS/c1-29-22-6-8-23(9-7-22)32-15-17-2-3-19-13-20(5-4-18(19)12-17)21-10-11-24(25,14-21)16-30-31(26,27)28/h4-9,13,17,21H,2-3,10-12,14-16,25H2,1H3,(H2,26,27,28)/t17-,21+,24-/s2
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n/an/an/an/a<10n/an/an/an/a



Bristol-Myers Squibb Company

US Patent




US Patent US10166249 (2019)


BindingDB Entry DOI: 10.7270/Q2S75JCM
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM65185
PNG
(US10166249, Example 529 | US9522888, 529)
Show SMILES COc1ccc(SC[C@@H]2CCc3cc(ccc3C2)[C@H]2CC[C@](N)(COP(O)(O)=O)C2)cc1 |r|
Show InChI InChI=1/C24H32NO5PS/c1-29-22-6-8-23(9-7-22)32-15-17-2-3-19-13-20(5-4-18(19)12-17)21-10-11-24(25,14-21)16-30-31(26,27)28/h4-9,13,17,21H,2-3,10-12,14-16,25H2,1H3,(H2,26,27,28)/t17-,21+,24-/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