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BDBM50305374 3-(3,4-Dimethoxy-phenyl)-1-((3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydro-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)-propenone::CHEMBL600762

SMILES: COc1ccc(\C=C\C(=O)n2nc(C)c3[C@H]4[C@@H](Cc23)C4(C)C)cc1OC

InChI Key: InChIKey=VUKYWEMGKPJSJA-IVYBTYKASA-N

Data: 4 EC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50305374   
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))
BDBM50305374
PNG
(3-(3,4-Dimethoxy-phenyl)-1-((3bS,4aR)-3,4,4-trimet...)
Show SMILES COc1ccc(\C=C\C(=O)n2nc(C)c3[C@H]4[C@@H](Cc23)C4(C)C)cc1OC |r|
Show InChI InChI=1S/C21H24N2O3/c1-12-19-15(11-14-20(19)21(14,2)3)23(22-12)18(24)9-7-13-6-8-16(25-4)17(10-13)26-5/h6-10,14,20H,11H2,1-5H3/b9-7+/t14-,20-/m1/s1
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n/an/an/an/a 25n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human SIP1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 20: 35-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.045
BindingDB Entry DOI: 10.7270/Q2D79BH1
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50305374
PNG
(3-(3,4-Dimethoxy-phenyl)-1-((3bS,4aR)-3,4,4-trimet...)
Show SMILES COc1ccc(\C=C\C(=O)n2nc(C)c3[C@H]4[C@@H](Cc23)C4(C)C)cc1OC |r|
Show InChI InChI=1S/C21H24N2O3/c1-12-19-15(11-14-20(19)21(14,2)3)23(22-12)18(24)9-7-13-6-8-16(25-4)17(10-13)26-5/h6-10,14,20H,11H2,1-5H3/b9-7+/t14-,20-/m1/s1
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n/an/an/an/a 900n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human SIP5 receptor by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 20: 35-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.045
BindingDB Entry DOI: 10.7270/Q2D79BH1
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50305374
PNG
(3-(3,4-Dimethoxy-phenyl)-1-((3bS,4aR)-3,4,4-trimet...)
Show SMILES COc1ccc(\C=C\C(=O)n2nc(C)c3[C@H]4[C@@H](Cc23)C4(C)C)cc1OC |r|
Show InChI InChI=1S/C21H24N2O3/c1-12-19-15(11-14-20(19)21(14,2)3)23(22-12)18(24)9-7-13-6-8-16(25-4)17(10-13)26-5/h6-10,14,20H,11H2,1-5H3/b9-7+/t14-,20-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human SIP4 receptor by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 20: 35-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.045
BindingDB Entry DOI: 10.7270/Q2D79BH1
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50305374
PNG
(3-(3,4-Dimethoxy-phenyl)-1-((3bS,4aR)-3,4,4-trimet...)
Show SMILES COc1ccc(\C=C\C(=O)n2nc(C)c3[C@H]4[C@@H](Cc23)C4(C)C)cc1OC |r|
Show InChI InChI=1S/C21H24N2O3/c1-12-19-15(11-14-20(19)21(14,2)3)23(22-12)18(24)9-7-13-6-8-16(25-4)17(10-13)26-5/h6-10,14,20H,11H2,1-5H3/b9-7+/t14-,20-/m1/s1
NCI pathway
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n/an/an/an/a>1.00E+4n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human SIP3 receptor by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 20: 35-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.045
BindingDB Entry DOI: 10.7270/Q2D79BH1
More data for this
Ligand-Target Pair