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BDBM50305386 1-((3bS,4aR)-3,4,4-Trimethyl-3b,4,4a,5-tetrahydro-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)-heptan-1-one::CHEMBL596053

SMILES: CCCCCCC(=O)n1nc(C)c2[C@H]3[C@@H](Cc12)C3(C)C

InChI Key: InChIKey=GKIQQXJIBCSBLZ-MLGOLLRUSA-N

Data: 4 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 4 hits for monomerid = 50305386   
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 3


(Homo sapiens (Human))
BDBM50305386
PNG
(1-((3bS,4aR)-3,4,4-Trimethyl-3b,4,4a,5-tetrahydro-...)
Show SMILES CCCCCCC(=O)n1nc(C)c2[C@H]3[C@@H](Cc12)C3(C)C |r|
Show InChI InChI=1S/C17H26N2O/c1-5-6-7-8-9-14(20)19-13-10-12-16(17(12,3)4)15(13)11(2)18-19/h12,16H,5-10H2,1-4H3/t12-,16-/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 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
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50305386
PNG
(1-((3bS,4aR)-3,4,4-Trimethyl-3b,4,4a,5-tetrahydro-...)
Show SMILES CCCCCCC(=O)n1nc(C)c2[C@H]3[C@@H](Cc12)C3(C)C |r|
Show InChI InChI=1S/C17H26N2O/c1-5-6-7-8-9-14(20)19-13-10-12-16(17(12,3)4)15(13)11(2)18-19/h12,16H,5-10H2,1-4H3/t12-,16-/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 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))
BDBM50305386
PNG
(1-((3bS,4aR)-3,4,4-Trimethyl-3b,4,4a,5-tetrahydro-...)
Show SMILES CCCCCCC(=O)n1nc(C)c2[C@H]3[C@@H](Cc12)C3(C)C |r|
Show InChI InChI=1S/C17H26N2O/c1-5-6-7-8-9-14(20)19-13-10-12-16(17(12,3)4)15(13)11(2)18-19/h12,16H,5-10H2,1-4H3/t12-,16-/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 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))
BDBM50305386
PNG
(1-((3bS,4aR)-3,4,4-Trimethyl-3b,4,4a,5-tetrahydro-...)
Show SMILES CCCCCCC(=O)n1nc(C)c2[C@H]3[C@@H](Cc12)C3(C)C |r|
Show InChI InChI=1S/C17H26N2O/c1-5-6-7-8-9-14(20)19-13-10-12-16(17(12,3)4)15(13)11(2)18-19/h12,16H,5-10H2,1-4H3/t12-,16-/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