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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50017959   
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))
BDBM50189242
PNG
((R)-2-[(adamantane-1-carbonyl)-amino]-3-(3,7,11-tr...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)C12[#6]-[#6]-3-[#6]-[#6](-[#6]-[#6](-[#6]-3)-[#6]1)-[#6]2)-[#6](-[#8])=O |TLB:19:21:24:28.27.26,THB:22:23:26:30.21.29,22:21:24.23.28:26,29:21:24:28.27.26,29:27:24:30.22.21,19:21:24.23.28:26|
Show InChI InChI=1S/C29H45NO3S/c1-20(2)7-5-8-21(3)9-6-10-22(4)11-12-34-19-26(27(31)32)30-28(33)29-16-23-13-24(17-29)15-25(14-23)18-29/h7,9,11,23-26H,5-6,8,10,12-19H2,1-4H3,(H,30,33)(H,31,32)/b21-9+,22-11+/t23?,24?,25?,26-,29?/m0/s1
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n/an/a 1.24E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human Icmt by methanol vapour diffusion assay


Bioorg Med Chem Lett 16: 4420-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.029
BindingDB Entry DOI: 10.7270/Q27D2TRG
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50189239
PNG
((R)-2-(3,5-dinitrobenzamido)-3-(3,7,11-trimethyldo...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-c1cc(cc(c1)-[#7+](-[#8-])=O)-[#7+](-[#8-])=O)-[#6](-[#8])=O
Show InChI InChI=1S/C25H33N3O7S/c1-17(2)7-5-8-18(3)9-6-10-19(4)11-12-36-16-23(25(30)31)26-24(29)20-13-21(27(32)33)15-22(14-20)28(34)35/h7,9,11,13-15,23H,5-6,8,10,12,16H2,1-4H3,(H,26,29)(H,30,31)/b18-9+,19-11+/t23-/m0/s1
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n/an/a 1.43E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human Icmt by methanol vapour diffusion assay


Bioorg Med Chem Lett 16: 4420-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.029
BindingDB Entry DOI: 10.7270/Q27D2TRG
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50189241
PNG
((R)-2-(4-nitrobenzamido)-3-(3,7,11-trimethyldodeca...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-c1ccc(cc1)-[#7+](-[#8-])=O)-[#6](-[#8])=O
Show InChI InChI=1S/C25H34N2O5S/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-33-17-23(25(29)30)26-24(28)21-11-13-22(14-12-21)27(31)32/h7,9,11-15,23H,5-6,8,10,16-17H2,1-4H3,(H,26,28)(H,29,30)/b19-9+,20-15+/t23-/m0/s1
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n/an/a 1.66E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human Icmt by methanol vapour diffusion assay


Bioorg Med Chem Lett 16: 4420-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.029
BindingDB Entry DOI: 10.7270/Q27D2TRG
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50189240
PNG
((R)-2-(2-(4-methoxyphenyl)furan-5-carboxamido)-3-(...)
Show SMILES [#6]-[#8]-c1ccc(cc1)-c1ccc(o1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#16]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])-[#6](-[#8])=O
Show InChI InChI=1S/C30H39NO5S/c1-21(2)8-6-9-22(3)10-7-11-23(4)18-19-37-20-26(30(33)34)31-29(32)28-17-16-27(36-28)24-12-14-25(35-5)15-13-24/h8,10,12-18,26H,6-7,9,11,19-20H2,1-5H3,(H,31,32)(H,33,34)/b22-10+,23-18+/t26-/m0/s1
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n/an/a 1.74E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human Icmt by methanol vapour diffusion assay


Bioorg Med Chem Lett 16: 4420-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.029
BindingDB Entry DOI: 10.7270/Q27D2TRG
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50189244
PNG
((R)-2-(benzo[b]thiophene-2-carboxamido)-3-(3,7,11-...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-c1cc2ccccc2s1)-[#6](-[#8])=O
Show InChI InChI=1S/C27H35NO3S2/c1-19(2)9-7-10-20(3)11-8-12-21(4)15-16-32-18-23(27(30)31)28-26(29)25-17-22-13-5-6-14-24(22)33-25/h5-6,9,11,13-15,17,23H,7-8,10,12,16,18H2,1-4H3,(H,28,29)(H,30,31)/b20-11+,21-15+/t23-/m0/s1
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n/an/a 2.03E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human Icmt by methanol vapour diffusion assay


Bioorg Med Chem Lett 16: 4420-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.029
BindingDB Entry DOI: 10.7270/Q27D2TRG
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50189243
PNG
((R)-2-(3,5-dichlorobenzamido)-3-(3,7,11-trimethyld...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-c1cc(Cl)cc(Cl)c1)-[#6](-[#8])=O
Show InChI InChI=1S/C25H33Cl2NO3S/c1-17(2)7-5-8-18(3)9-6-10-19(4)11-12-32-16-23(25(30)31)28-24(29)20-13-21(26)15-22(27)14-20/h7,9,11,13-15,23H,5-6,8,10,12,16H2,1-4H3,(H,28,29)(H,30,31)/b18-9+,19-11+/t23-/m0/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human Icmt by methanol vapour diffusion assay


Bioorg Med Chem Lett 16: 4420-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.029
BindingDB Entry DOI: 10.7270/Q27D2TRG
More data for this
Ligand-Target Pair