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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50039805   
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))
BDBM50384449
PNG
(CHEMBL2035530)
Show SMILES COC(=O)CCSC\C=C(/C)CCn1cc(CCc2ccc(cc2)-c2ccccc2)nn1
Show InChI InChI=1S/C26H31N3O2S/c1-21(15-18-32-19-16-26(30)31-2)14-17-29-20-25(27-28-29)13-10-22-8-11-24(12-9-22)23-6-4-3-5-7-23/h3-9,11-12,15,20H,10,13-14,16-19H2,1-2H3/b21-15+
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n/an/a 800n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ICMT in cell free system


ACS Med Chem Lett 3: 15-19 (2012)


Article DOI: 10.1021/ml200106d
BindingDB Entry DOI: 10.7270/Q26T0NPK
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50384447
PNG
(CHEMBL2035745)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]\[#6](-[#6]-[#6]-c1ccc(cc1)-c1ccccc1)=[#6]/[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-c1ccccc1-[#8]-c1ccccc1)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C38H39NO4S/c1-28(2)17-18-30(20-19-29-21-23-32(24-22-29)31-11-5-3-6-12-31)25-26-44-27-35(38(41)42)39-37(40)34-15-9-10-16-36(34)43-33-13-7-4-8-14-33/h3-17,21-25,35H,18-20,26-27H2,1-2H3,(H,39,40)(H,41,42)/b30-25+/t35-/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ICMT in cell free system


ACS Med Chem Lett 3: 15-19 (2012)


Article DOI: 10.1021/ml200106d
BindingDB Entry DOI: 10.7270/Q26T0NPK
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50034278
PNG
(2-((2E,6E)-3,7,11-Trimethyl-dodeca-2,6,10-trienyls...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#16]-c1ccccc1-[#6](-[#8])=O
Show InChI InChI=1S/C22H30O2S/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-25-21-14-6-5-13-20(21)22(23)24/h5-6,9,11,13-15H,7-8,10,12,16H2,1-4H3,(H,23,24)/b18-11+,19-15+
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n/an/a 2.55E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ICMT in cell free system


ACS Med Chem Lett 3: 15-19 (2012)


Article DOI: 10.1021/ml200106d
BindingDB Entry DOI: 10.7270/Q26T0NPK
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50384450
PNG
(CHEMBL2035531)
Show SMILES COC(=O)CCSC\C=C(/C)CCn1cc(CCc2cccc(c2)-c2ccccc2)nn1
Show InChI InChI=1S/C26H31N3O2S/c1-21(14-17-32-18-15-26(30)31-2)13-16-29-20-25(27-28-29)12-11-22-7-6-10-24(19-22)23-8-4-3-5-9-23/h3-10,14,19-20H,11-13,15-18H2,1-2H3/b21-14+
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n/an/a 2.90E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ICMT in cell free system


ACS Med Chem Lett 3: 15-19 (2012)


Article DOI: 10.1021/ml200106d
BindingDB Entry DOI: 10.7270/Q26T0NPK
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50384448
PNG
(CHEMBL2035527)
Show SMILES COC(=O)CCSC\C=C(/C)CCn1cc(CCc2ccccc2)nn1
Show InChI InChI=1S/C20H27N3O2S/c1-17(11-14-26-15-12-20(24)25-2)10-13-23-16-19(21-22-23)9-8-18-6-4-3-5-7-18/h3-7,11,16H,8-10,12-15H2,1-2H3/b17-11+
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n/an/a 4.10E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ICMT in cell free system


ACS Med Chem Lett 3: 15-19 (2012)


Article DOI: 10.1021/ml200106d
BindingDB Entry DOI: 10.7270/Q26T0NPK
More data for this
Ligand-Target Pair
Isoprenylcysteine carboxyl methyltransferase


(Homo sapiens (Human))
BDBM50384451
PNG
(CHEMBL2035738)
Show SMILES C\C(CCn1cc(CCOC2CCCCO2)nn1)=C/CSCCC(O)=O
Show InChI InChI=1S/C18H29N3O4S/c1-15(7-12-26-13-8-17(22)23)5-9-21-14-16(19-20-21)6-11-25-18-4-2-3-10-24-18/h7,14,18H,2-6,8-13H2,1H3,(H,22,23)/b15-7+
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ICMT in cell free system


ACS Med Chem Lett 3: 15-19 (2012)


Article DOI: 10.1021/ml200106d
BindingDB Entry DOI: 10.7270/Q26T0NPK
More data for this
Ligand-Target Pair