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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 432.0
BDBM50134728
Wt: 403.6
BDBM50134737
Wt: 397.5
BDBM50134738
Wt: 397.5
BDBM50134723
Wt: 417.5
BDBM50195626
Wt: 403.6
BDBM50195627
Wt: 445.6
BDBM50195633
Wt: 417.6
BDBM50195636
Wt: 389.5
BDBM50195637
Wt: 431.6
BDBM50195638
Wt: 431.6
BDBM50195640
Wt: 445.6
BDBM50195646
Wt: 445.6
BDBM50195649
Wt: 403.5
BDBM50195653
Wt: 403.6
BDBM50409741
Displayed 1 to 15 (of 49 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 16 hits in this display   
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
24-sterol C-methyltransferase


(Arabidopsis thaliana)
BDBM50195627
PNG
(22,26-azasterol | CHEMBL425634)
Show SMILES C[C@@](O)([C@H]1CC[C@H]2C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C1CCCCN1
Show InChI InChI=1S/C26H45NO2/c1-24-13-11-18(28)16-17(24)7-8-19-20-9-10-22(25(20,2)14-12-21(19)24)26(3,29)23-6-4-5-15-27-23/h17-23,27-29H,4-16H2,1-3H3/t17-,18-,19?,20-,21-,22-,23?,24-,25-,26+/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant 24-SMT


J Med Chem 49: 6094-103 (2006)


Article DOI: 10.1021/jm060290f
BindingDB Entry DOI: 10.7270/Q2TB16JJ
More data for this
Ligand-Target Pair
24-sterol C-methyltransferase


(Arabidopsis thaliana)
BDBM50409741
PNG
(CHEMBL2069130)
Show SMILES CC(O)([C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C1CCCCN1
Show InChI InChI=1S/C26H45NO2/c1-24-13-11-18(28)16-17(24)7-8-19-20-9-10-22(25(20,2)14-12-21(19)24)26(3,29)23-6-4-5-15-27-23/h17-23,27-29H,4-16H2,1-3H3/t17?,18-,19-,20-,21-,22-,23?,24-,25-,26?/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against L. major Sterol 24-C-methyltransferase (24-SMT)


J Med Chem 46: 4714-27 (2003)


Article DOI: 10.1021/jm021114j
BindingDB Entry DOI: 10.7270/Q2K073PR
More data for this
Ligand-Target Pair
24-sterol C-methyltransferase


(Arabidopsis thaliana)
BDBM50134737
PNG
((3S,10S,13S,17S)-17-(1-Hydroxy-1-piperidin-3-yl-et...)
Show SMILES CC(O)([C@H]1CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C1CCCNC1
Show InChI InChI=1S/C26H45NO2/c1-24-12-10-19(28)15-17(24)6-7-20-21-8-9-23(25(21,2)13-11-22(20)24)26(3,29)18-5-4-14-27-16-18/h17-23,27-29H,4-16H2,1-3H3/t17?,18?,19-,20?,21?,22?,23-,24-,25-,26?/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against L. major Sterol 24-C-methyltransferase (24-SMT)


J Med Chem 46: 4714-27 (2003)


Article DOI: 10.1021/jm021114j
BindingDB Entry DOI: 10.7270/Q2K073PR
More data for this
Ligand-Target Pair
24-sterol C-methyltransferase


(Arabidopsis thaliana)
BDBM50195627
PNG
(22,26-azasterol | CHEMBL425634)
Show SMILES C[C@@](O)([C@H]1CC[C@H]2C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C1CCCCN1
Show InChI InChI=1S/C26H45NO2/c1-24-13-11-18(28)16-17(24)7-8-19-20-9-10-22(25(20,2)14-12-21(19)24)26(3,29)23-6-4-5-15-27-23/h17-23,27-29H,4-16H2,1-3H3/t17-,18-,19?,20-,21-,22-,23?,24-,25-,26+/m0/s1
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n/an/a 1.76E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei brucei recombinant 24-SMT


J Med Chem 49: 6094-103 (2006)


Article DOI: 10.1021/jm060290f
BindingDB Entry DOI: 10.7270/Q2TB16JJ
More data for this
Ligand-Target Pair
24-sterol C-methyltransferase


(Arabidopsis thaliana)
BDBM50195636
PNG
(3beta-ol-23,24-bisnor-5-en-22-(butanoic acid) amin...)
Show SMILES C[C@H](CNCCCC(O)=O)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C26H43NO3/c1-17(16-27-14-4-5-24(29)30)21-8-9-22-20-7-6-18-15-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h6,17,19-23,27-28H,4-5,7-16H2,1-3H3,(H,29,30)/t17-,19+,20?,21-,22+,23+,25+,26-/m1/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant 24-SMT


J Med Chem 49: 6094-103 (2006)


Article DOI: 10.1021/jm060290f
BindingDB Entry DOI: 10.7270/Q2TB16JJ
More data for this
Ligand-Target Pair
24-sterol C-methyltransferase


(Arabidopsis thaliana)
BDBM50134738
PNG
((3S,10S,13S,17S)-17-(1-Hydroxy-1-pyridin-3-yl-ethy...)
Show SMILES CC(O)([C@H]1CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)c1cccnc1
Show InChI InChI=1S/C26H39NO2/c1-24-12-10-19(28)15-17(24)6-7-20-21-8-9-23(25(21,2)13-11-22(20)24)26(3,29)18-5-4-14-27-16-18/h4-5,14,16-17,19-23,28-29H,6-13,15H2,1-3H3/t17?,19-,20?,21?,22?,23-,24-,25-,26?/m0/s1
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n/an/a 3.85E+4n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against L. major Sterol 24-C-methyltransferase (24-SMT)


J Med Chem 46: 4714-27 (2003)


Article DOI: 10.1021/jm021114j
BindingDB Entry DOI: 10.7270/Q2K073PR
More data for this
Ligand-Target Pair
24-sterol C-methyltransferase


(Arabidopsis thaliana)
BDBM50195640
PNG
(3beta-ol-23,24-bisnor-5-en-22-(pentanoic acid) ami...)
Show SMILES C[C@H](CNCCCCC(O)=O)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H45NO3/c1-18(17-28-15-5-4-6-25(30)31)22-9-10-23-21-8-7-19-16-20(29)11-13-26(19,2)24(21)12-14-27(22,23)3/h7,18,20-24,28-29H,4-6,8-17H2,1-3H3,(H,30,31)/t18-,20+,21?,22-,23+,24+,26+,27-/m1/s1
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n/an/a 4.89E+4n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant 24-SMT


J Med Chem 49: 6094-103 (2006)


Article DOI: 10.1021/jm060290f
BindingDB Entry DOI: 10.7270/Q2TB16JJ
More data for this
Ligand-Target Pair
24-sterol C-methyltransferase


(Arabidopsis thaliana)
BDBM50195653
PNG
(3beta-ol-23,24-bisnor-5-en-22-(ethanoic acid) amid...)
Show SMILES C[C@@H]([C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)NCC(O)=O
Show InChI InChI=1S/C24H37NO4/c1-14(22(29)25-13-21(27)28)18-6-7-19-17-5-4-15-12-16(26)8-10-23(15,2)20(17)9-11-24(18,19)3/h4,14,16-20,26H,5-13H2,1-3H3,(H,25,29)(H,27,28)/t14-,16-,17?,18+,19-,20-,23-,24+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant 24-SMT


J Med Chem 49: 6094-103 (2006)


Article DOI: 10.1021/jm060290f
BindingDB Entry DOI: 10.7270/Q2TB16JJ
More data for this
Ligand-Target Pair
24-sterol C-methyltransferase


(Arabidopsis thaliana)
BDBM50195649
PNG
(3beta-ol-23,24-bisnor-5-en-22-(hexanoic acid) amin...)
Show SMILES C[C@H](CNCCCCCC(O)=O)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C28H47NO3/c1-19(18-29-16-6-4-5-7-26(31)32)23-10-11-24-22-9-8-20-17-21(30)12-14-27(20,2)25(22)13-15-28(23,24)3/h8,19,21-25,29-30H,4-7,9-18H2,1-3H3,(H,31,32)/t19-,21+,22?,23-,24+,25+,27+,28-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant 24-SMT


J Med Chem 49: 6094-103 (2006)


Article DOI: 10.1021/jm060290f
BindingDB Entry DOI: 10.7270/Q2TB16JJ
More data for this
Ligand-Target Pair
24-sterol C-methyltransferase


(Arabidopsis thaliana)
BDBM50195646
PNG
(3beta-ol-23,24-bisnor-5-en-22-(pentanoic acid) ami...)
Show SMILES C[C@@H]([C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)NCCCCC(O)=O
Show InChI InChI=1S/C27H43NO4/c1-17(25(32)28-15-5-4-6-24(30)31)21-9-10-22-20-8-7-18-16-19(29)11-13-26(18,2)23(20)12-14-27(21,22)3/h7,17,19-23,29H,4-6,8-16H2,1-3H3,(H,28,32)(H,30,31)/t17-,19-,20?,21+,22-,23-,26-,27+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant 24-SMT


J Med Chem 49: 6094-103 (2006)


Article DOI: 10.1021/jm060290f
BindingDB Entry DOI: 10.7270/Q2TB16JJ
More data for this
Ligand-Target Pair
24-sterol C-methyltransferase


(Arabidopsis thaliana)
BDBM50195638
PNG
(3beta-ol-23,24-bisnor-5-en-22-(butanoic acid) amid...)
Show SMILES C[C@@H]([C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)NCCCC(O)=O
Show InChI InChI=1S/C26H41NO4/c1-16(24(31)27-14-4-5-23(29)30)20-8-9-21-19-7-6-17-15-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h6,16,18-22,28H,4-5,7-15H2,1-3H3,(H,27,31)(H,29,30)/t16-,18-,19?,20+,21-,22-,25-,26+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant 24-SMT


J Med Chem 49: 6094-103 (2006)


Article DOI: 10.1021/jm060290f
BindingDB Entry DOI: 10.7270/Q2TB16JJ
More data for this
Ligand-Target Pair
24-sterol C-methyltransferase


(Arabidopsis thaliana)
BDBM50195637
PNG
(3beta-ol-23,24-bisnor-5-en-22-(ethanoic acid) amin...)
Show SMILES C[C@H](CNCC(O)=O)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C24H39NO3/c1-15(13-25-14-22(27)28)19-6-7-20-18-5-4-16-12-17(26)8-10-23(16,2)21(18)9-11-24(19,20)3/h4,15,17-21,25-26H,5-14H2,1-3H3,(H,27,28)/t15-,17+,18?,19-,20+,21+,23+,24-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant 24-SMT


J Med Chem 49: 6094-103 (2006)


Article DOI: 10.1021/jm060290f
BindingDB Entry DOI: 10.7270/Q2TB16JJ
More data for this
Ligand-Target Pair
24-sterol C-methyltransferase


(Arabidopsis thaliana)
BDBM50195633
PNG
(3beta-acetoxy-23,24-bisnor-chol-5-en-22-(methyl et...)
Show SMILES COC(=O)CNC[C@@H](C)[C@H]1CC[C@H]2C3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O
Show InChI InChI=1S/C27H43NO4/c1-17(15-28-16-25(30)31-5)22-8-9-23-21-7-6-19-14-20(32-18(2)29)10-12-26(19,3)24(21)11-13-27(22,23)4/h6,17,20-24,28H,7-16H2,1-5H3/t17-,20+,21?,22-,23+,24+,26+,27-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant 24-SMT


J Med Chem 49: 6094-103 (2006)


Article DOI: 10.1021/jm060290f
BindingDB Entry DOI: 10.7270/Q2TB16JJ
More data for this
Ligand-Target Pair
24-sterol C-methyltransferase


(Arabidopsis thaliana)
BDBM50195626
PNG
(3beta-ol-23,24-bisnor-5-en-22-(propanoic acid) ami...)
Show SMILES C[C@@H]([C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)NCCC(O)=O
Show InChI InChI=1S/C25H39NO4/c1-15(23(30)26-13-10-22(28)29)19-6-7-20-18-5-4-16-14-17(27)8-11-24(16,2)21(18)9-12-25(19,20)3/h4,15,17-21,27H,5-14H2,1-3H3,(H,26,30)(H,28,29)/t15-,17-,18?,19+,20-,21-,24-,25+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant 24-SMT


J Med Chem 49: 6094-103 (2006)


Article DOI: 10.1021/jm060290f
BindingDB Entry DOI: 10.7270/Q2TB16JJ
More data for this
Ligand-Target Pair
24-sterol C-methyltransferase


(Arabidopsis thaliana)
BDBM50134728
PNG
((3S,10S,13S,17S)-17-[1-(3-Chloro-pyridin-4-yl)-1-h...)
Show SMILES CC(O)([C@H]1CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)c1ccncc1Cl
Show InChI InChI=1S/C26H38ClNO2/c1-24-11-8-17(29)14-16(24)4-5-18-19-6-7-23(25(19,2)12-9-20(18)24)26(3,30)21-10-13-28-15-22(21)27/h10,13,15-20,23,29-30H,4-9,11-12,14H2,1-3H3/t16?,17-,18?,19?,20?,23-,24-,25-,26?/m0/s1
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Cardiff University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against L. major Sterol 24-C-methyltransferase (24-SMT)


J Med Chem 46: 4714-27 (2003)


Article DOI: 10.1021/jm021114j
BindingDB Entry DOI: 10.7270/Q2K073PR
More data for this
Ligand-Target Pair
24-sterol C-methyltransferase


(Arabidopsis thaliana)
BDBM50134723
PNG
((3S,10S,13S,17S)-17-(1-Hydroxy-1-pyridin-4-yl-ethy...)
Show SMILES CC(O)([C@H]1CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)c1ccncc1
Show InChI InChI=1S/C26H39NO2/c1-24-12-8-19(28)16-18(24)4-5-20-21-6-7-23(25(21,2)13-9-22(20)24)26(3,29)17-10-14-27-15-11-17/h10-11,14-15,18-23,28-29H,4-9,12-13,16H2,1-3H3/t18?,19-,20?,21?,22?,23-,24-,25-,26?/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against L. major Sterol 24-C-methyltransferase (24-SMT)


J Med Chem 46: 4714-27 (2003)


Article DOI: 10.1021/jm021114j
BindingDB Entry DOI: 10.7270/Q2K073PR
More data for this
Ligand-Target Pair