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BDBM50257829 2-(4-amino-5-(5-iodo-2-isopropyl-4-methoxyphenoxy)pyrimidin-2-ylamino)propane-1,3-diol::CHEMBL494161::Ro-51

SMILES: COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1I

InChI Key: InChIKey=PAYROHWFGZADBR-UHFFFAOYSA-N

Data: 7 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 7 hits for monomerid = 50257829   
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
P2X purinoceptor 2


(Homo sapiens (Human))
BDBM50257829
PNG
(2-(4-amino-5-(5-iodo-2-isopropyl-4-methoxyphenoxy)...)
Show SMILES COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1I
Show InChI InChI=1S/C17H23IN4O4/c1-9(2)11-4-14(25-3)12(18)5-13(11)26-15-6-20-17(22-16(15)19)21-10(7-23)8-24/h4-6,9-10,23-24H,7-8H2,1-3H3,(H3,19,20,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Antagonist activity at P2X2 receptor (unknown origin) up to 10 uM


Bioorg Med Chem Lett 19: 1632-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.097
BindingDB Entry DOI: 10.7270/Q2DN44ZM
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50257829
PNG
(2-(4-amino-5-(5-iodo-2-isopropyl-4-methoxyphenoxy)...)
Show SMILES COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1I
Show InChI InChI=1S/C17H23IN4O4/c1-9(2)11-4-14(25-3)12(18)5-13(11)26-15-6-20-17(22-16(15)19)21-10(7-23)8-24/h4-6,9-10,23-24H,7-8H2,1-3H3,(H3,19,20,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor up to 10 uM


Bioorg Med Chem Lett 19: 1632-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.097
BindingDB Entry DOI: 10.7270/Q2DN44ZM
More data for this
Ligand-Target Pair
P2X purinoceptor 1


(Homo sapiens (Human))
BDBM50257829
PNG
(2-(4-amino-5-(5-iodo-2-isopropyl-4-methoxyphenoxy)...)
Show SMILES COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1I
Show InChI InChI=1S/C17H23IN4O4/c1-9(2)11-4-14(25-3)12(18)5-13(11)26-15-6-20-17(22-16(15)19)21-10(7-23)8-24/h4-6,9-10,23-24H,7-8H2,1-3H3,(H3,19,20,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Antagonist activity at P2X1 receptor up to 10 uM


Bioorg Med Chem Lett 19: 1632-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.097
BindingDB Entry DOI: 10.7270/Q2DN44ZM
More data for this
Ligand-Target Pair
P2X purinoceptor 3


(RAT)
BDBM50257829
PNG
(2-(4-amino-5-(5-iodo-2-isopropyl-4-methoxyphenoxy)...)
Show SMILES COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1I
Show InChI InChI=1S/C17H23IN4O4/c1-9(2)11-4-14(25-3)12(18)5-13(11)26-15-6-20-17(22-16(15)19)21-10(7-23)8-24/h4-6,9-10,23-24H,7-8H2,1-3H3,(H3,19,20,21,22)
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n/an/a 2n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR


Bioorg Med Chem Lett 19: 1632-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.097
BindingDB Entry DOI: 10.7270/Q2DN44ZM
More data for this
Ligand-Target Pair
P2X purinoceptor 5


(Homo sapiens (Human))
BDBM50257829
PNG
(2-(4-amino-5-(5-iodo-2-isopropyl-4-methoxyphenoxy)...)
Show SMILES COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1I
Show InChI InChI=1S/C17H23IN4O4/c1-9(2)11-4-14(25-3)12(18)5-13(11)26-15-6-20-17(22-16(15)19)21-10(7-23)8-24/h4-6,9-10,23-24H,7-8H2,1-3H3,(H3,19,20,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Antagonist activity at P2X5 receptor up to 10 uM


Bioorg Med Chem Lett 19: 1632-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.097
BindingDB Entry DOI: 10.7270/Q2DN44ZM
More data for this
Ligand-Target Pair
P2X purinoceptor 2


(Homo sapiens (Human))
BDBM50257829
PNG
(2-(4-amino-5-(5-iodo-2-isopropyl-4-methoxyphenoxy)...)
Show SMILES COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1I
Show InChI InChI=1S/C17H23IN4O4/c1-9(2)11-4-14(25-3)12(18)5-13(11)26-15-6-20-17(22-16(15)19)21-10(7-23)8-24/h4-6,9-10,23-24H,7-8H2,1-3H3,(H3,19,20,21,22)
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Article
PubMed
n/an/a 5n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR


Bioorg Med Chem Lett 19: 1632-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.097
BindingDB Entry DOI: 10.7270/Q2DN44ZM
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))
BDBM50257829
PNG
(2-(4-amino-5-(5-iodo-2-isopropyl-4-methoxyphenoxy)...)
Show SMILES COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1I
Show InChI InChI=1S/C17H23IN4O4/c1-9(2)11-4-14(25-3)12(18)5-13(11)26-15-6-20-17(22-16(15)19)21-10(7-23)8-24/h4-6,9-10,23-24H,7-8H2,1-3H3,(H3,19,20,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Antagonist activity at P2X4 receptor up to 10 uM


Bioorg Med Chem Lett 19: 1632-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.097
BindingDB Entry DOI: 10.7270/Q2DN44ZM
More data for this
Ligand-Target Pair