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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50033282   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50342746
PNG
(2-thienyl-sulfonamido-farnesylcysteine | CHEMBL177...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#16]-[#6]-[#6@H](-[#7]S(=O)(=O)c1cccs1)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C22H33NO4S3/c1-17(2)8-5-9-18(3)10-6-11-19(4)13-15-28-16-20(22(24)25)23-30(26,27)21-12-7-14-29-21/h7-8,10,12-14,20,23H,5-6,9,11,15-16H2,1-4H3,(H,24,25)/b18-10+,19-13+/t20-/m0/s1
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n/an/a 8.80E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human ICMT incubated with N-Acetyl-S-farnesyl-L-cysteine substrate for 5 mins followed by addition of [14C]-SAM measured after 30 mins ...


Bioorg Med Chem Lett 21: 2616-20 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.078
BindingDB Entry DOI: 10.7270/Q2348KNH
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50342745
PNG
((R)-2-(5-(dimethylamino)naphthalene-1-sulfonamido)...)
Show SMILES [#6]-[#7](-[#6])-c1cccc2c(cccc12)S(=O)(=O)[#7]-[#6@@H](-[#6]-[#16]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C30H42N2O4S2/c1-22(2)11-7-12-23(3)13-8-14-24(4)19-20-37-21-27(30(33)34)31-38(35,36)29-18-10-15-25-26(29)16-9-17-28(25)32(5)6/h9-11,13,15-19,27,31H,7-8,12,14,20-21H2,1-6H3,(H,33,34)/b23-13+,24-19+/t27-/m0/s1
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n/an/a 1.16E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human ICMT incubated with N-Acetyl-S-farnesyl-L-cysteine substrate for 5 mins followed by addition of [14C]-SAM measured after 30 mins ...


Bioorg Med Chem Lett 21: 2616-20 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.078
BindingDB Entry DOI: 10.7270/Q2348KNH
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50342747
PNG
(3-nitrophenyl-sulfonamido-farnesylcysteine | CHEMB...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#16]-[#6]-[#6@H](-[#7]S(=O)(=O)c1cccc(c1)-[#7+](-[#8-])=O)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C24H34N2O6S2/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-33-17-23(24(27)28)25-34(31,32)22-13-7-12-21(16-22)26(29)30/h7-8,10,12-14,16,23,25H,5-6,9,11,15,17H2,1-4H3,(H,27,28)/b19-10+,20-14+/t23-/m0/s1
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n/an/a 1.34E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human ICMT incubated with N-Acetyl-S-farnesyl-L-cysteine substrate for 5 mins followed by addition of [14C]-SAM measured after 30 mins ...


Bioorg Med Chem Lett 21: 2616-20 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.078
BindingDB Entry DOI: 10.7270/Q2348KNH
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50342748
PNG
(4-fluoro-phenyl-sulfonamido-farnesylcysteine | CHE...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#16]-[#6]-[#6@H](-[#7]S(=O)(=O)c1ccc(F)cc1)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C24H34FNO4S2/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-31-17-23(24(27)28)26-32(29,30)22-13-11-21(25)12-14-22/h7,9,11-15,23,26H,5-6,8,10,16-17H2,1-4H3,(H,27,28)/b19-9+,20-15+/t23-/m0/s1
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n/an/a 1.55E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human ICMT incubated with N-Acetyl-S-farnesyl-L-cysteine substrate for 5 mins followed by addition of [14C]-SAM measured after 30 mins ...


Bioorg Med Chem Lett 21: 2616-20 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.078
BindingDB Entry DOI: 10.7270/Q2348KNH
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50342744
PNG
(CHEMBL1771292 | phenyl-sulfonamido-farnesylcystein...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#16]-[#6]-[#6@H](-[#7]S(=O)(=O)c1ccccc1)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C24H35NO4S2/c1-19(2)10-8-11-20(3)12-9-13-21(4)16-17-30-18-23(24(26)27)25-31(28,29)22-14-6-5-7-15-22/h5-7,10,12,14-16,23,25H,8-9,11,13,17-18H2,1-4H3,(H,26,27)/b20-12+,21-16+/t23-/m0/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human ICMT incubated with N-Acetyl-S-farnesyl-L-cysteine substrate for 5 mins followed by addition of [14C]-SAM measured after 30 mins ...


Bioorg Med Chem Lett 21: 2616-20 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.078
BindingDB Entry DOI: 10.7270/Q2348KNH
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50342743
PNG
((R)-2-(2-phenoxyphenylsulfonamido)-3-(3,7,11-trime...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#16]-[#6]-[#6@H](-[#7]S(=O)(=O)c1ccccc1-[#8]-c1ccccc1)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C30H39NO5S2/c1-23(2)12-10-13-24(3)14-11-15-25(4)20-21-37-22-27(30(32)33)31-38(34,35)29-19-9-8-18-28(29)36-26-16-6-5-7-17-26/h5-9,12,14,16-20,27,31H,10-11,13,15,21-22H2,1-4H3,(H,32,33)/b24-14+,25-20+/t27-/m0/s1
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n/an/a 1.84E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human ICMT incubated with N-Acetyl-S-farnesyl-L-cysteine substrate for 5 mins followed by addition of [14C]-SAM measured after 30 mins ...


Bioorg Med Chem Lett 21: 2616-20 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.078
BindingDB Entry DOI: 10.7270/Q2348KNH
More data for this
Ligand-Target Pair