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BDBM50158344 1-(3-bromo-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid::CHEMBL224599

SMILES: OC(=O)C1CN(Cc2ccc(OCc3cc(c(s3)C(F)(F)F)-c3ccccc3)c(Br)c2)C1

InChI Key: InChIKey=BDXDATLHTUEDJA-UHFFFAOYSA-N

Data: 5 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 6 hits for monomerid = 50158344   
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 5


(Homo sapiens (Human))
BDBM50158344
PNG
(1-(3-bromo-4-((4-phenyl-5-(trifluoromethyl)thiophe...)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3cc(c(s3)C(F)(F)F)-c3ccccc3)c(Br)c2)C1
Show InChI InChI=1S/C23H19BrF3NO3S/c24-19-8-14(10-28-11-16(12-28)22(29)30)6-7-20(19)31-13-17-9-18(15-4-2-1-3-5-15)21(32-17)23(25,26)27/h1-9,16H,10-13H2,(H,29,30)
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PC sid
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n/an/a 53n/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
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50158344
PNG
(1-(3-bromo-4-((4-phenyl-5-(trifluoromethyl)thiophe...)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3cc(c(s3)C(F)(F)F)-c3ccccc3)c(Br)c2)C1
Show InChI InChI=1S/C23H19BrF3NO3S/c24-19-8-14(10-28-11-16(12-28)22(29)30)6-7-20(19)31-13-17-9-18(15-4-2-1-3-5-15)21(32-17)23(25,26)27/h1-9,16H,10-13H2,(H,29,30)
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n/an/an/an/a 3.30n/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))
BDBM50158344
PNG
(1-(3-bromo-4-((4-phenyl-5-(trifluoromethyl)thiophe...)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3cc(c(s3)C(F)(F)F)-c3ccccc3)c(Br)c2)C1
Show InChI InChI=1S/C23H19BrF3NO3S/c24-19-8-14(10-28-11-16(12-28)22(29)30)6-7-20(19)31-13-17-9-18(15-4-2-1-3-5-15)21(32-17)23(25,26)27/h1-9,16H,10-13H2,(H,29,30)
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n/an/a 13n/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))
BDBM50158344
PNG
(1-(3-bromo-4-((4-phenyl-5-(trifluoromethyl)thiophe...)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3cc(c(s3)C(F)(F)F)-c3ccccc3)c(Br)c2)C1
Show InChI InChI=1S/C23H19BrF3NO3S/c24-19-8-14(10-28-11-16(12-28)22(29)30)6-7-20(19)31-13-17-9-18(15-4-2-1-3-5-15)21(32-17)23(25,26)27/h1-9,16H,10-13H2,(H,29,30)
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n/an/a 2.40E+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 2


(Homo sapiens (Human))
BDBM50158344
PNG
(1-(3-bromo-4-((4-phenyl-5-(trifluoromethyl)thiophe...)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3cc(c(s3)C(F)(F)F)-c3ccccc3)c(Br)c2)C1
Show InChI InChI=1S/C23H19BrF3NO3S/c24-19-8-14(10-28-11-16(12-28)22(29)30)6-7-20(19)31-13-17-9-18(15-4-2-1-3-5-15)21(32-17)23(25,26)27/h1-9,16H,10-13H2,(H,29,30)
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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 3


(Homo sapiens (Human))
BDBM50158344
PNG
(1-(3-bromo-4-((4-phenyl-5-(trifluoromethyl)thiophe...)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3cc(c(s3)C(F)(F)F)-c3ccccc3)c(Br)c2)C1
Show InChI InChI=1S/C23H19BrF3NO3S/c24-19-8-14(10-28-11-16(12-28)22(29)30)6-7-20(19)31-13-17-9-18(15-4-2-1-3-5-15)21(32-17)23(25,26)27/h1-9,16H,10-13H2,(H,29,30)
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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 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