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BDBM50313357 3-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimidine-4-carboxamido)-3-methylphenylsulfonamido)propanoic acid::CHEMBL1082869::US9150519, 1-62

SMILES: Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(=O)(=O)NCCC(O)=O

InChI Key: InChIKey=GZZVZWYVRPVSBJ-UHFFFAOYSA-N

Data: 1 KI  1 IC50  5 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 7 hits for monomerid = 50313357   
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))
BDBM50313357
PNG
(3-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(=O)(=O)NCCC(O)=O
Show InChI InChI=1S/C25H33N5O5S/c1-17-13-20(36(34,35)28-12-11-24(31)32)9-10-21(17)29-25(33)22-14-23(27-16-26-22)30(15-18-7-8-18)19-5-3-2-4-6-19/h9-10,13-14,16,18-19,28H,2-8,11-12,15H2,1H3,(H,29,33)(H,31,32)
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US Patent
2 -11.0n/an/an/an/an/a7.44



MERCK SERONO SA

US Patent


Assay Description
Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRI...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50313357
PNG
(3-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(=O)(=O)NCCC(O)=O
Show InChI InChI=1S/C25H33N5O5S/c1-17-13-20(36(34,35)28-12-11-24(31)32)9-10-21(17)29-25(33)22-14-23(27-16-26-22)30(15-18-7-8-18)19-5-3-2-4-6-19/h9-10,13-14,16,18-19,28H,2-8,11-12,15H2,1H3,(H,29,33)(H,31,32)
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US Patent
n/an/an/an/a 62n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Bcl-2-related protein A1


(Homo sapiens (Human))
BDBM50313357
PNG
(3-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(=O)(=O)NCCC(O)=O
Show InChI InChI=1S/C25H33N5O5S/c1-17-13-20(36(34,35)28-12-11-24(31)32)9-10-21(17)29-25(33)22-14-23(27-16-26-22)30(15-18-7-8-18)19-5-3-2-4-6-19/h9-10,13-14,16,18-19,28H,2-8,11-12,15H2,1H3,(H,29,33)(H,31,32)
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Article
PubMed
n/an/a 2.39E+4n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by fluorescence polarization assay


Bioorg Med Chem Lett 20: 6560-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.046
BindingDB Entry DOI: 10.7270/Q27D2VCZ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50313357
PNG
(3-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(=O)(=O)NCCC(O)=O
Show InChI InChI=1S/C25H33N5O5S/c1-17-13-20(36(34,35)28-12-11-24(31)32)9-10-21(17)29-25(33)22-14-23(27-16-26-22)30(15-18-7-8-18)19-5-3-2-4-6-19/h9-10,13-14,16,18-19,28H,2-8,11-12,15H2,1H3,(H,29,33)(H,31,32)
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PubMed
n/an/an/an/a 62n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P3 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50313357
PNG
(3-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(=O)(=O)NCCC(O)=O
Show InChI InChI=1S/C25H33N5O5S/c1-17-13-20(36(34,35)28-12-11-24(31)32)9-10-21(17)29-25(33)22-14-23(27-16-26-22)30(15-18-7-8-18)19-5-3-2-4-6-19/h9-10,13-14,16,18-19,28H,2-8,11-12,15H2,1H3,(H,29,33)(H,31,32)
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PubMed
n/an/an/an/a 114n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P5 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313357
PNG
(3-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(=O)(=O)NCCC(O)=O
Show InChI InChI=1S/C25H33N5O5S/c1-17-13-20(36(34,35)28-12-11-24(31)32)9-10-21(17)29-25(33)22-14-23(27-16-26-22)30(15-18-7-8-18)19-5-3-2-4-6-19/h9-10,13-14,16,18-19,28H,2-8,11-12,15H2,1H3,(H,29,33)(H,31,32)
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US Patent
n/an/an/an/a 3n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313357
PNG
(3-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(=O)(=O)NCCC(O)=O
Show InChI InChI=1S/C25H33N5O5S/c1-17-13-20(36(34,35)28-12-11-24(31)32)9-10-21(17)29-25(33)22-14-23(27-16-26-22)30(15-18-7-8-18)19-5-3-2-4-6-19/h9-10,13-14,16,18-19,28H,2-8,11-12,15H2,1H3,(H,29,33)(H,31,32)
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n/an/an/an/a 3n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair