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BDBM50065612 CHEMBL3401384

SMILES: CCC(CC)CC1(O)CCN(CC1)C(=O)Nc1cc(Oc2ccc(F)cc2)cc(Oc2cccc(c2)C(N)=O)c1

InChI Key: InChIKey=XQIPJVCZJQBZLV-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 = 50065612   
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))
BDBM50065612
PNG
(CHEMBL3401384)
Show SMILES CCC(CC)CC1(O)CCN(CC1)C(=O)Nc1cc(Oc2ccc(F)cc2)cc(Oc2cccc(c2)C(N)=O)c1
Show InChI InChI=1S/C31H36FN3O5/c1-3-21(4-2)20-31(38)12-14-35(15-13-31)30(37)34-24-17-27(39-25-10-8-23(32)9-11-25)19-28(18-24)40-26-7-5-6-22(16-26)29(33)36/h5-11,16-19,21,38H,3-4,12-15,20H2,1-2H3,(H2,33,36)(H,34,37)
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n/an/a 150n/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
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50065612
PNG
(CHEMBL3401384)
Show SMILES CCC(CC)CC1(O)CCN(CC1)C(=O)Nc1cc(Oc2ccc(F)cc2)cc(Oc2cccc(c2)C(N)=O)c1
Show InChI InChI=1S/C31H36FN3O5/c1-3-21(4-2)20-31(38)12-14-35(15-13-31)30(37)34-24-17-27(39-25-10-8-23(32)9-11-25)19-28(18-24)40-26-7-5-6-22(16-26)29(33)36/h5-11,16-19,21,38H,3-4,12-15,20H2,1-2H3,(H2,33,36)(H,34,37)
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antibodypedia
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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
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (Human))
BDBM50065612
PNG
(CHEMBL3401384)
Show SMILES CCC(CC)CC1(O)CCN(CC1)C(=O)Nc1cc(Oc2ccc(F)cc2)cc(Oc2cccc(c2)C(N)=O)c1
Show InChI InChI=1S/C31H36FN3O5/c1-3-21(4-2)20-31(38)12-14-35(15-13-31)30(37)34-24-17-27(39-25-10-8-23(32)9-11-25)19-28(18-24)40-26-7-5-6-22(16-26)29(33)36/h5-11,16-19,21,38H,3-4,12-15,20H2,1-2H3,(H2,33,36)(H,34,37)
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n/an/a 13n/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
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor Edg-4


(Homo sapiens (Human))
BDBM50065612
PNG
(CHEMBL3401384)
Show SMILES CCC(CC)CC1(O)CCN(CC1)C(=O)Nc1cc(Oc2ccc(F)cc2)cc(Oc2cccc(c2)C(N)=O)c1
Show InChI InChI=1S/C31H36FN3O5/c1-3-21(4-2)20-31(38)12-14-35(15-13-31)30(37)34-24-17-27(39-25-10-8-23(32)9-11-25)19-28(18-24)40-26-7-5-6-22(16-26)29(33)36/h5-11,16-19,21,38H,3-4,12-15,20H2,1-2H3,(H2,33,36)(H,34,37)
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PC sid
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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
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50065612
PNG
(CHEMBL3401384)
Show SMILES CCC(CC)CC1(O)CCN(CC1)C(=O)Nc1cc(Oc2ccc(F)cc2)cc(Oc2cccc(c2)C(N)=O)c1
Show InChI InChI=1S/C31H36FN3O5/c1-3-21(4-2)20-31(38)12-14-35(15-13-31)30(37)34-24-17-27(39-25-10-8-23(32)9-11-25)19-28(18-24)40-26-7-5-6-22(16-26)29(33)36/h5-11,16-19,21,38H,3-4,12-15,20H2,1-2H3,(H2,33,36)(H,34,37)
NCI pathway
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PC sid
UniChem
Article
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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
More data for this
Ligand-Target Pair