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BDBM50065610 CHEMBL3401382

SMILES: CCC(CC)CC1(O)CCN(CC1)C(=O)Nc1cc(Oc2ccc(F)cc2)cc(Oc2ccc(cc2)S(N)(=O)=O)c1

InChI Key: InChIKey=PDOBCVXPCZCZNH-UHFFFAOYSA-N

Data: 5 IC50

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 5 hits for monomerid = 50065610   
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))
BDBM50065610
PNG
(CHEMBL3401382)
Show SMILES CCC(CC)CC1(O)CCN(CC1)C(=O)Nc1cc(Oc2ccc(F)cc2)cc(Oc2ccc(cc2)S(N)(=O)=O)c1
Show InChI InChI=1S/C30H36FN3O6S/c1-3-21(4-2)20-30(36)13-15-34(16-14-30)29(35)33-23-17-26(39-24-7-5-22(31)6-8-24)19-27(18-23)40-25-9-11-28(12-10-25)41(32,37)38/h5-12,17-19,21,36H,3-4,13-16,20H2,1-2H3,(H,33,35)(H2,32,37,38)
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n/an/a 21n/an/an/an/an/an/a



Ono Pharmaceutical Co.

Curated by ChEMBL


Assay Description
Antagonist activity at human S1P2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration incubated 3 min...


Bioorg Med Chem Lett 25: 1479-82 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.029
BindingDB Entry DOI: 10.7270/Q2D79D3G
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1 (LPAR1)


(Homo sapiens (Human))
BDBM50065610
PNG
(CHEMBL3401382)
Show SMILES CCC(CC)CC1(O)CCN(CC1)C(=O)Nc1cc(Oc2ccc(F)cc2)cc(Oc2ccc(cc2)S(N)(=O)=O)c1
Show InChI InChI=1S/C30H36FN3O6S/c1-3-21(4-2)20-30(36)13-15-34(16-14-30)29(35)33-23-17-26(39-24-7-5-22(31)6-8-24)19-27(18-23)40-25-9-11-28(12-10-25)41(32,37)38/h5-12,17-19,21,36H,3-4,13-16,20H2,1-2H3,(H,33,35)(H2,32,37,38)
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n/an/a>800n/an/an/an/an/an/a



Ono Pharmaceutical Co.

Curated by ChEMBL


Assay Description
Antagonist activity at human LPA1 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by...


Bioorg Med Chem Lett 25: 1479-82 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.029
BindingDB Entry DOI: 10.7270/Q2D79D3G
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM50065610
PNG
(CHEMBL3401382)
Show SMILES CCC(CC)CC1(O)CCN(CC1)C(=O)Nc1cc(Oc2ccc(F)cc2)cc(Oc2ccc(cc2)S(N)(=O)=O)c1
Show InChI InChI=1S/C30H36FN3O6S/c1-3-21(4-2)20-30(36)13-15-34(16-14-30)29(35)33-23-17-26(39-24-7-5-22(31)6-8-24)19-27(18-23)40-25-9-11-28(12-10-25)41(32,37)38/h5-12,17-19,21,36H,3-4,13-16,20H2,1-2H3,(H,33,35)(H2,32,37,38)
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n/an/a 4.10n/an/an/an/an/an/a



Ono Pharmaceutical Co.

Curated by ChEMBL


Assay Description
Displacement of [33P]-S1P from human S1P2 receptor expressed in CHOK1 cells after 60 mins by scintillation counting analysis


Bioorg Med Chem Lett 25: 1479-82 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.029
BindingDB Entry DOI: 10.7270/Q2D79D3G
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor Edg-4


(Homo sapiens)
BDBM50065610
PNG
(CHEMBL3401382)
Show SMILES CCC(CC)CC1(O)CCN(CC1)C(=O)Nc1cc(Oc2ccc(F)cc2)cc(Oc2ccc(cc2)S(N)(=O)=O)c1
Show InChI InChI=1S/C30H36FN3O6S/c1-3-21(4-2)20-30(36)13-15-34(16-14-30)29(35)33-23-17-26(39-24-7-5-22(31)6-8-24)19-27(18-23)40-25-9-11-28(12-10-25)41(32,37)38/h5-12,17-19,21,36H,3-4,13-16,20H2,1-2H3,(H,33,35)(H2,32,37,38)
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n/an/a>800n/an/an/an/an/an/a



Ono Pharmaceutical Co.

Curated by ChEMBL


Assay Description
Antagonist activity at human LPA2 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by...


Bioorg Med Chem Lett 25: 1479-82 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.029
BindingDB Entry DOI: 10.7270/Q2D79D3G
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM50065610
PNG
(CHEMBL3401382)
Show SMILES CCC(CC)CC1(O)CCN(CC1)C(=O)Nc1cc(Oc2ccc(F)cc2)cc(Oc2ccc(cc2)S(N)(=O)=O)c1
Show InChI InChI=1S/C30H36FN3O6S/c1-3-21(4-2)20-30(36)13-15-34(16-14-30)29(35)33-23-17-26(39-24-7-5-22(31)6-8-24)19-27(18-23)40-25-9-11-28(12-10-25)41(32,37)38/h5-12,17-19,21,36H,3-4,13-16,20H2,1-2H3,(H,33,35)(H2,32,37,38)
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n/an/a>800n/an/an/an/an/an/a



Ono Pharmaceutical Co.

Curated by ChEMBL


Assay Description
Antagonist activity at human S1P3 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by...


Bioorg Med Chem Lett 25: 1479-82 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.029
BindingDB Entry DOI: 10.7270/Q2D79D3G
More data for this
Ligand-Target Pair