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BDBM50158335 1-(4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid::1-[4-(4-Phenyl-5-trifluoromethyl-thiophen-2-ylmethoxy)-benzyl]-azetidine-3-carboxylic acid::CHEMBL425563

SMILES: OC(=O)C1CN(Cc2ccc(OCc3cc(c(s3)C(F)(F)F)-c3ccccc3)cc2)C1

InChI Key: InChIKey=NCUVDYUSQOEZTJ-UHFFFAOYSA-N

Data: 11 IC50  1 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 12 hits for monomerid = 50158335   
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 2


(Homo sapiens (Human))
BDBM50158335
PNG
(1-(4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)m...)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3cc(c(s3)C(F)(F)F)-c3ccccc3)cc2)C1
Show InChI InChI=1S/C23H20F3NO3S/c24-23(25,26)21-20(16-4-2-1-3-5-16)10-19(31-21)14-30-18-8-6-15(7-9-18)11-27-12-17(13-27)22(28)29/h1-10,17H,11-14H2,(H,28,29)
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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]sphingosine 1 phosphate from human S1P2 receptor expressed in CHO cells


J Med Chem 47: 6662-5 (2004)


Article DOI: 10.1021/jm0492507
BindingDB Entry DOI: 10.7270/Q2TQ611F
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50158335
PNG
(1-(4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)m...)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3cc(c(s3)C(F)(F)F)-c3ccccc3)cc2)C1
Show InChI InChI=1S/C23H20F3NO3S/c24-23(25,26)21-20(16-4-2-1-3-5-16)10-19(31-21)14-30-18-8-6-15(7-9-18)11-27-12-17(13-27)22(28)29/h1-10,17H,11-14H2,(H,28,29)
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n/an/an/an/a 0.5n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at human S1P1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay


J Med Chem 47: 6662-5 (2004)


Article DOI: 10.1021/jm0492507
BindingDB Entry DOI: 10.7270/Q2TQ611F
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50158335
PNG
(1-(4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)m...)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3cc(c(s3)C(F)(F)F)-c3ccccc3)cc2)C1
Show InChI InChI=1S/C23H20F3NO3S/c24-23(25,26)21-20(16-4-2-1-3-5-16)10-19(31-21)14-30-18-8-6-15(7-9-18)11-27-12-17(13-27)22(28)29/h1-10,17H,11-14H2,(H,28,29)
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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]sphingosine 1 phosphate from human S1P1 receptor expressed in CHO cells


J Med Chem 47: 6662-5 (2004)


Article DOI: 10.1021/jm0492507
BindingDB Entry DOI: 10.7270/Q2TQ611F
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50158335
PNG
(1-(4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)m...)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3cc(c(s3)C(F)(F)F)-c3ccccc3)cc2)C1
Show InChI InChI=1S/C23H20F3NO3S/c24-23(25,26)21-20(16-4-2-1-3-5-16)10-19(31-21)14-30-18-8-6-15(7-9-18)11-27-12-17(13-27)22(28)29/h1-10,17H,11-14H2,(H,28,29)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine 1 phosphate from human S1P4 receptor expressed in CHO cells


J Med Chem 47: 6662-5 (2004)


Article DOI: 10.1021/jm0492507
BindingDB Entry DOI: 10.7270/Q2TQ611F
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50158335
PNG
(1-(4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)m...)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3cc(c(s3)C(F)(F)F)-c3ccccc3)cc2)C1
Show InChI InChI=1S/C23H20F3NO3S/c24-23(25,26)21-20(16-4-2-1-3-5-16)10-19(31-21)14-30-18-8-6-15(7-9-18)11-27-12-17(13-27)22(28)29/h1-10,17H,11-14H2,(H,28,29)
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n/an/a 530n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine 1 phosphate from human S1P3 receptor expressed in CHO cells


J Med Chem 47: 6662-5 (2004)


Article DOI: 10.1021/jm0492507
BindingDB Entry DOI: 10.7270/Q2TQ611F
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50158335
PNG
(1-(4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)m...)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3cc(c(s3)C(F)(F)F)-c3ccccc3)cc2)C1
Show InChI InChI=1S/C23H20F3NO3S/c24-23(25,26)21-20(16-4-2-1-3-5-16)10-19(31-21)14-30-18-8-6-15(7-9-18)11-27-12-17(13-27)22(28)29/h1-10,17H,11-14H2,(H,28,29)
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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 human S1P1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3564-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.090
BindingDB Entry DOI: 10.7270/Q2WS8SWT
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50158335
PNG
(1-(4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)m...)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3cc(c(s3)C(F)(F)F)-c3ccccc3)cc2)C1
Show InChI InChI=1S/C23H20F3NO3S/c24-23(25,26)21-20(16-4-2-1-3-5-16)10-19(31-21)14-30-18-8-6-15(7-9-18)11-27-12-17(13-27)22(28)29/h1-10,17H,11-14H2,(H,28,29)
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]S1P binding to S1P1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3679-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.084
BindingDB Entry DOI: 10.7270/Q2J67GJ8
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50158335
PNG
(1-(4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)m...)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3cc(c(s3)C(F)(F)F)-c3ccccc3)cc2)C1
Show InChI InChI=1S/C23H20F3NO3S/c24-23(25,26)21-20(16-4-2-1-3-5-16)10-19(31-21)14-30-18-8-6-15(7-9-18)11-27-12-17(13-27)22(28)29/h1-10,17H,11-14H2,(H,28,29)
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n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P5 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3564-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.090
BindingDB Entry DOI: 10.7270/Q2WS8SWT
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50158335
PNG
(1-(4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)m...)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3cc(c(s3)C(F)(F)F)-c3ccccc3)cc2)C1
Show InChI InChI=1S/C23H20F3NO3S/c24-23(25,26)21-20(16-4-2-1-3-5-16)10-19(31-21)14-30-18-8-6-15(7-9-18)11-27-12-17(13-27)22(28)29/h1-10,17H,11-14H2,(H,28,29)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P4 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3564-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.090
BindingDB Entry DOI: 10.7270/Q2WS8SWT
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (Human))
BDBM50158335
PNG
(1-(4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)m...)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3cc(c(s3)C(F)(F)F)-c3ccccc3)cc2)C1
Show InChI InChI=1S/C23H20F3NO3S/c24-23(25,26)21-20(16-4-2-1-3-5-16)10-19(31-21)14-30-18-8-6-15(7-9-18)11-27-12-17(13-27)22(28)29/h1-10,17H,11-14H2,(H,28,29)
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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 human S1P2 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3564-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.090
BindingDB Entry DOI: 10.7270/Q2WS8SWT
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50158335
PNG
(1-(4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)m...)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3cc(c(s3)C(F)(F)F)-c3ccccc3)cc2)C1
Show InChI InChI=1S/C23H20F3NO3S/c24-23(25,26)21-20(16-4-2-1-3-5-16)10-19(31-21)14-30-18-8-6-15(7-9-18)11-27-12-17(13-27)22(28)29/h1-10,17H,11-14H2,(H,28,29)
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n/an/a 530n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P3 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3564-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.090
BindingDB Entry DOI: 10.7270/Q2WS8SWT
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50158335
PNG
(1-(4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)m...)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3cc(c(s3)C(F)(F)F)-c3ccccc3)cc2)C1
Show InChI InChI=1S/C23H20F3NO3S/c24-23(25,26)21-20(16-4-2-1-3-5-16)10-19(31-21)14-30-18-8-6-15(7-9-18)11-27-12-17(13-27)22(28)29/h1-10,17H,11-14H2,(H,28,29)
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n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed in CHO cells


J Med Chem 47: 6662-5 (2004)


Article DOI: 10.1021/jm0492507
BindingDB Entry DOI: 10.7270/Q2TQ611F
More data for this
Ligand-Target Pair