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Compile Data Set for Download or QSAR

Found 6 hits from Cold Spring Harbor Laboratory   
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
Squalene synthetase


(Bos taurus)
BDBM50059852
PNG
((S)-2-((S)-2-((S)-2-((R)-2-amino-3-mercaptopropyla...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@@H](NC[C@@H](N)CS)C(C)C)C(O)=O
Show InChI InChI=1S/C22H38N4O3S2/c1-15(2)20(24-12-17(23)14-30)13-25-19(11-16-7-5-4-6-8-16)21(27)26-18(22(28)29)9-10-31-3/h4-8,15,17-20,24-25,30H,9-14,23H2,1-3H3,(H,26,27)(H,28,29)/t17-,18+,19+,20-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Cold Spring Harbor Laboratory

Curated by ChEMBL


Assay Description
Compound was evaluated for concentration that caused 50% inhibition of bovine Farnesyltransferase


Bioorg Med Chem Lett 9: 847-52 (1999)


Article DOI: 10.1016/s0960-894x(99)00094-3
BindingDB Entry DOI: 10.7270/Q21Z43KZ
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens)
BDBM50059852
PNG
((S)-2-((S)-2-((S)-2-((R)-2-amino-3-mercaptopropyla...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@@H](NC[C@@H](N)CS)C(C)C)C(O)=O
Show InChI InChI=1S/C22H38N4O3S2/c1-15(2)20(24-12-17(23)14-30)13-25-19(11-16-7-5-4-6-8-16)21(27)26-18(22(28)29)9-10-31-3/h4-8,15,17-20,24-25,30H,9-14,23H2,1-3H3,(H,26,27)(H,28,29)/t17-,18+,19+,20-/m1/s1
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n/an/a 300n/an/an/an/an/an/a



Cold Spring Harbor Laboratory

Curated by ChEMBL


Assay Description
Compound was evaluated for concentration that caused 50% inhibition of yeast Farnesyltransferase (expressed as a GST fusion protein in E. coli)


Bioorg Med Chem Lett 9: 847-52 (1999)


Article DOI: 10.1016/s0960-894x(99)00094-3
BindingDB Entry DOI: 10.7270/Q21Z43KZ
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens)
BDBM50076045
PNG
((S)-2-({(3S,6R,8aR)-6-Benzyl-6-[(R)-2-(9H-fluoren-...)
Show SMILES CSCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@](Cc3ccccc3)(NC(=O)[C@H](CS)NC(=O)OCC3c4ccccc4-c4ccccc34)C(=O)N12)C(O)=O
Show InChI InChI=1S/C39H44N4O7S2/c1-52-20-18-31(36(46)47)40-35(45)33-16-15-25-17-19-39(37(48)43(25)33,21-24-9-3-2-4-10-24)42-34(44)32(23-51)41-38(49)50-22-30-28-13-7-5-11-26(28)27-12-6-8-14-29(27)30/h2-14,25,30-33,51H,15-23H2,1H3,(H,40,45)(H,41,49)(H,42,44)(H,46,47)/t25-,31+,32+,33+,39-/m1/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Cold Spring Harbor Laboratory

Curated by ChEMBL


Assay Description
Compound was evaluated for concentration that caused 50% inhibition of yeast Farnesyltransferase (expressed as a GST fusion protein in E. coli)


Bioorg Med Chem Lett 9: 847-52 (1999)


Article DOI: 10.1016/s0960-894x(99)00094-3
BindingDB Entry DOI: 10.7270/Q21Z43KZ
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens)
BDBM50076042
PNG
((S)-2-({(3S,6S,9aS)-6-[(S)-2-(9H-Fluoren-9-ylmetho...)
Show SMILES CSCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCC[C@H](NC(=O)[C@@H](CS)NC(=O)OCC3c4ccccc4-c4ccccc34)C(=O)N12)C(O)=O
Show InChI InChI=1S/C33H40N4O7S2/c1-46-16-15-26(32(41)42)35-30(39)28-14-13-19-7-6-12-25(31(40)37(19)28)34-29(38)27(18-45)36-33(43)44-17-24-22-10-4-2-8-20(22)21-9-3-5-11-23(21)24/h2-5,8-11,19,24-28,45H,6-7,12-18H2,1H3,(H,34,38)(H,35,39)(H,36,43)(H,41,42)/t19-,25-,26-,27+,28-/m0/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



Cold Spring Harbor Laboratory

Curated by ChEMBL


Assay Description
Compound was evaluated for concentration that caused 50% inhibition of yeast Farnesyltransferase (expressed as a GST fusion protein in E. coli)


Bioorg Med Chem Lett 9: 847-52 (1999)


Article DOI: 10.1016/s0960-894x(99)00094-3
BindingDB Entry DOI: 10.7270/Q21Z43KZ
More data for this
Ligand-Target Pair
Squalene synthetase


(Bos taurus)
BDBM50076043
PNG
((S)-2-{[(3S,6S,9aS)-6-((S)-2-Amino-3-mercapto-prop...)
Show SMILES CSCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCC[C@H](NC(=O)[C@H](N)CS)C(=O)N12)C(O)=O
Show InChI InChI=1S/C18H30N4O5S2/c1-29-8-7-13(18(26)27)21-16(24)14-6-5-10-3-2-4-12(17(25)22(10)14)20-15(23)11(19)9-28/h10-14,28H,2-9,19H2,1H3,(H,20,23)(H,21,24)(H,26,27)/t10-,11+,12-,13-,14-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Cold Spring Harbor Laboratory

Curated by ChEMBL


Assay Description
Compound was evaluated for concentration that caused 50% inhibition of bovine Farnesyltransferase


Bioorg Med Chem Lett 9: 847-52 (1999)


Article DOI: 10.1016/s0960-894x(99)00094-3
BindingDB Entry DOI: 10.7270/Q21Z43KZ
More data for this
Ligand-Target Pair
Squalene synthetase


(Bos taurus)
BDBM50076044
PNG
((S)-2-{[(3S,6R,8aR)-6-((R)-2-Amino-3-mercapto-prop...)
Show SMILES CSCCC(NC(=O)[C@@H]1CC[C@@H]2CC[C@](Cc3ccccc3)(NC(=O)[C@@H](N)CS)C(=O)N12)C(O)=O
Show InChI InChI=1S/C24H34N4O5S2/c1-35-12-10-18(22(31)32)26-21(30)19-8-7-16-9-11-24(23(33)28(16)19,27-20(29)17(25)14-34)13-15-5-3-2-4-6-15/h2-6,16-19,34H,7-14,25H2,1H3,(H,26,30)(H,27,29)(H,31,32)/t16-,17+,18?,19+,24-/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Cold Spring Harbor Laboratory

Curated by ChEMBL


Assay Description
Compound was evaluated for concentration that caused 50% inhibition of bovine Farnesyltransferase


Bioorg Med Chem Lett 9: 847-52 (1999)


Article DOI: 10.1016/s0960-894x(99)00094-3
BindingDB Entry DOI: 10.7270/Q21Z43KZ
More data for this
Ligand-Target Pair