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Compile Data Set for Download or QSAR

Found 63 hits with Last Name = 'bergstrom' and Initial = 'jd'   
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
Squalene synthase


(Rattus norvegicus)
BDBM50292333
PNG
(CHEMBL505374 | zaragozic acid C)
Show SMILES C[C@H](CCCc1ccccc1)\C=C\CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C40H50O14/c1-25(15-12-20-28-16-6-4-7-17-28)14-10-11-22-31(42)52-33-32(43)38(53-34(35(44)45)39(50,36(46)47)40(33,54-38)37(48)49)23-13-21-30(51-27(3)41)26(2)24-29-18-8-5-9-19-29/h4-10,14,16-19,25-26,30,32-34,43,50H,11-13,15,20-24H2,1-3H3,(H,44,45)(H,46,47)(H,48,49)/b14-10+/t25-,26+,30+,32+,33+,34+,38-,39+,40-/m0/s1
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0.0450n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat squalene synthase


J Nat Prod 59: 52-54 (1996)


Article DOI: 10.1021/np960003i
BindingDB Entry DOI: 10.7270/Q2Q52PND
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)
BDBM50038096
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22+,26+,27+,28+,29?,33?,34?,35?/m0/s1
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0.0780n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene synthase in rat liver squalene synthase (RLSS) enzyme assay


Bioorg Med Chem Lett 4: 1591-1594 (1994)


Article DOI: 10.1016/S0960-894X(01)80572-2
BindingDB Entry DOI: 10.7270/Q2TB16T4
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)
BDBM50038096
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22+,26+,27+,28+,29?,33?,34?,35?/m0/s1
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0.0780n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of squalene synthase in rat liver.


Bioorg Med Chem Lett 3: 2029-2034 (1993)


Article DOI: 10.1016/S0960-894X(01)81008-8
BindingDB Entry DOI: 10.7270/Q22J6BSG
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)
BDBM50038096
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22+,26+,27+,28+,29?,33?,34?,35?/m0/s1
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0.0780n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibitory activity of the compound was evaluated against squalene synthase in rat liver.


Bioorg Med Chem Lett 5: 1643-1646 (1995)


Article DOI: 10.1016/0960-894X(95)00283-Y
BindingDB Entry DOI: 10.7270/Q2DB81T0
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))
BDBM50292336
PNG
(CHEMBL507677 | desacetoxy-zaragozic acid)
Show SMILES C[C@@H](CCCC[C@]12O[C@@]([C@H](OC(=O)CC\C=C\[C@@H](C)CCCc3ccccc3)[C@H]1O)(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C38H48O12/c1-25(16-13-21-27-17-5-3-6-18-27)14-9-10-22-29(39)48-31-30(40)36(23-12-11-15-26(2)24-28-19-7-4-8-20-28)49-32(33(41)42)37(47,34(43)44)38(31,50-36)35(45)46/h3-9,14,17-20,25-26,30-32,40,47H,10-13,15-16,21-24H2,1-2H3,(H,41,42)(H,43,44)(H,45,46)/b14-9+/t25-,26+,30-,31-,32-,36+,37-,38+/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase


J Nat Prod 59: 52-54 (1996)


Article DOI: 10.1021/np960003i
BindingDB Entry DOI: 10.7270/Q2Q52PND
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)
BDBM50292415
PNG
(CHEMBL504845 | Zaragozic Acid B)
Show SMILES C\C=C\CCCC\C=C\CCCCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(C)C(O)C(C)C\C=C\c3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C39H54O13/c1-4-5-6-7-8-9-10-11-12-13-17-23-29(40)50-32-31(42)37(51-33(34(43)44)38(49,35(45)46)39(32,52-37)36(47)48)25-24-27(3)30(41)26(2)19-18-22-28-20-15-14-16-21-28/h4-5,10-11,14-16,18,20-22,26-27,30-33,41-42,49H,6-9,12-13,17,19,23-25H2,1-3H3,(H,43,44)(H,45,46)(H,47,48)/b5-4+,11-10+,22-18+/t26?,27?,30?,31-,32-,33-,37+,38-,39+/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat liver squalene synthase by liqiud scintillation counting


J Nat Prod 56: 1923-1929 (1993)


Article DOI: 10.1021/np50101a009
BindingDB Entry DOI: 10.7270/Q2M908Q1
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)
BDBM50038096
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22+,26+,27+,28+,29?,33?,34?,35?/m0/s1
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n/an/a 0.290n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against rat squalene synthase


Bioorg Med Chem Lett 5: 2403-2408 (1995)


Article DOI: 10.1016/0960-894X(95)00419-T
BindingDB Entry DOI: 10.7270/Q2NK3F0W
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))
BDBM50292333
PNG
(CHEMBL505374 | zaragozic acid C)
Show SMILES C[C@H](CCCc1ccccc1)\C=C\CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C40H50O14/c1-25(15-12-20-28-16-6-4-7-17-28)14-10-11-22-31(42)52-33-32(43)38(53-34(35(44)45)39(50,36(46)47)40(33,54-38)37(48)49)23-13-21-30(51-27(3)41)26(2)24-29-18-8-5-9-19-29/h4-10,14,16-19,25-26,30,32-34,43,50H,11-13,15,20-24H2,1-3H3,(H,44,45)(H,46,47)(H,48,49)/b14-10+/t25-,26+,30+,32+,33+,34+,38-,39+,40-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase


J Nat Prod 59: 52-54 (1996)


Article DOI: 10.1021/np960003i
BindingDB Entry DOI: 10.7270/Q2Q52PND
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)
BDBM50292333
PNG
(CHEMBL505374 | zaragozic acid C)
Show SMILES C[C@H](CCCc1ccccc1)\C=C\CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C40H50O14/c1-25(15-12-20-28-16-6-4-7-17-28)14-10-11-22-31(42)52-33-32(43)38(53-34(35(44)45)39(50,36(46)47)40(33,54-38)37(48)49)23-13-21-30(51-27(3)41)26(2)24-29-18-8-5-9-19-29/h4-10,14,16-19,25-26,30,32-34,43,50H,11-13,15,20-24H2,1-3H3,(H,44,45)(H,46,47)(H,48,49)/b14-10+/t25-,26+,30+,32+,33+,34+,38-,39+,40-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat liver squalene synthase by liqiud scintillation counting


J Nat Prod 56: 1923-1929 (1993)


Article DOI: 10.1021/np50101a009
BindingDB Entry DOI: 10.7270/Q2M908Q1
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)
BDBM50051873
PNG
((1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22+,26+,27+,28+,29+,33-,34+,35-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat liver squalene synthase by liqiud scintillation counting


J Nat Prod 56: 1923-1929 (1993)


Article DOI: 10.1021/np50101a009
BindingDB Entry DOI: 10.7270/Q2M908Q1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Squalene monooxygenase


(Rattus norvegicus)
BDBM50044104
PNG
((6S,7R)-1-((R)-4-Acetoxy-5-methyl-3-methylene-6-ph...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@H]1[C@@H](O)C2(CCC(=C)C(OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22+,26?,27+,28-,29?,33?,34?,35?/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro in rat liver squalene synthase assay (RLSS)


J Med Chem 37: 421-4 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VCN
More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50044103
PNG
((6S,7R)-1-((R)-4-Acetoxy-5-methyl-3-methylene-6-ph...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@H]1[C@@H](O)C2(CCC(=C)C(OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(=O)OCCC(C)C)C(O)=O
Show InChI InChI=1S/C40H56O14/c1-9-24(4)21-25(5)15-16-30(42)52-33-32(43)38(19-17-26(6)31(51-28(8)41)27(7)22-29-13-11-10-12-14-29)53-34(35(44)50-20-18-23(2)3)39(49,36(45)46)40(33,54-38)37(47)48/h10-16,23-25,27,31-34,43,49H,6,9,17-22H2,1-5,7-8H3,(H,45,46)(H,47,48)/b16-15+/t24-,25+,27+,31?,32+,33-,34?,38?,39?,40?/m0/s1
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n/an/a 0.660n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro in rat liver squalene synthase assay (RLSS)


J Med Chem 37: 421-4 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VCN
More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50044100
PNG
((6S,7R)-1-((R)-4-Acetoxy-5-methyl-3-methylene-6-ph...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@H]1[C@@H](O)C2(CCC(=C)C(OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C42H52O14/c1-7-25(2)22-26(3)18-19-32(44)54-35-34(45)40(21-20-27(4)33(53-29(6)43)28(5)23-30-14-10-8-11-15-30)55-36(37(46)52-24-31-16-12-9-13-17-31)41(51,38(47)48)42(35,56-40)39(49)50/h8-19,25-26,28,33-36,45,51H,4,7,20-24H2,1-3,5-6H3,(H,47,48)(H,49,50)/b19-18+/t25-,26+,28+,33?,34+,35-,36?,40?,41?,42?/m0/s1
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n/an/a 0.870n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro in rat liver squalene synthase assay (RLSS)


J Med Chem 37: 421-4 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VCN
More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50044102
PNG
((6S,7R)-1-((R)-4-Acetoxy-5-methyl-3-methylene-6-ph...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@H]1[C@@H](O)C2(CCC(=C)C(OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(=O)OC)C(O)=O
Show InChI InChI=1S/C36H48O14/c1-8-20(2)18-21(3)14-15-26(38)48-29-28(39)34(49-30(31(40)46-7)35(45,32(41)42)36(29,50-34)33(43)44)17-16-22(4)27(47-24(6)37)23(5)19-25-12-10-9-11-13-25/h9-15,20-21,23,27-30,39,45H,4,8,16-19H2,1-3,5-7H3,(H,41,42)(H,43,44)/b15-14+/t20-,21+,23+,27?,28+,29-,30?,34?,35?,36?/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro in rat liver squalene synthase assay (RLSS)


J Med Chem 37: 421-4 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VCN
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)
BDBM50292413
PNG
(CHEMBL502210 | Zaragozic Acid D2)
Show SMILES CCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCCC(OC(C)=O)C(C)C\C=C\c3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C36H50O14/c1-4-5-6-7-8-9-13-21-27(38)48-29-28(39)34(49-30(31(40)41)35(46,32(42)43)36(29,50-34)33(44)45)22-15-20-26(47-24(3)37)23(2)16-14-19-25-17-11-10-12-18-25/h10-12,14,17-19,23,26,28-30,39,46H,4-9,13,15-16,20-22H2,1-3H3,(H,40,41)(H,42,43)(H,44,45)/b19-14+/t23?,26?,28-,29-,30-,34+,35-,36+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat liver squalene synthase by liqiud scintillation counting


J Nat Prod 56: 1923-1929 (1993)


Article DOI: 10.1021/np50101a009
BindingDB Entry DOI: 10.7270/Q2M908Q1
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))
BDBM50292334
PNG
(CHEMBL445291 | zaragozic acid F)
Show SMILES CCCCCCC[C@@H](CCC[C@]12O[C@@]([C@H](OC(=O)CC\C=C\[C@@H](C)CCCc3ccccc3)[C@H]1O)(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O)OC(C)=O |r|
Show InChI InChI=1S/C38H54O14/c1-4-5-6-7-11-21-28(49-26(3)39)22-15-24-36-30(41)31(38(52-36,35(46)47)37(48,34(44)45)32(51-36)33(42)43)50-29(40)23-13-12-16-25(2)17-14-20-27-18-9-8-10-19-27/h8-10,12,16,18-19,25,28,30-32,41,48H,4-7,11,13-15,17,20-24H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)/b16-12+/t25-,28+,30-,31-,32-,36+,37-,38+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase


J Nat Prod 59: 52-54 (1996)


Article DOI: 10.1021/np960003i
BindingDB Entry DOI: 10.7270/Q2Q52PND
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))
BDBM50292335
PNG
(CHEMBL508773 | zaragozic acid E)
Show SMILES C[C@@H](CCCc1ccccc1)\C=C\CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CC\C=C\[C@H](C)CCCc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C40H50O12/c1-27(17-13-23-29-19-5-3-6-20-29)15-9-10-25-31(41)50-33-32(42)38(26-12-11-16-28(2)18-14-24-30-21-7-4-8-22-30)51-34(35(43)44)39(49,36(45)46)40(33,52-38)37(47)48/h3-9,11,15-16,19-22,27-28,32-34,42,49H,10,12-14,17-18,23-26H2,1-2H3,(H,43,44)(H,45,46)(H,47,48)/b15-9+,16-11+/t27-,28+,32-,33-,34-,38+,39-,40+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase


J Nat Prod 59: 52-54 (1996)


Article DOI: 10.1021/np960003i
BindingDB Entry DOI: 10.7270/Q2Q52PND
More data for this
Ligand-Target Pair
Squalene monooxygenase


(Rattus norvegicus)
BDBM50044101
PNG
((6S,7R)-1-((R)-4-Acetoxy-5-methyl-3-methylene-6-ph...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@H]1[C@@H](O)C2(CCC(=C)C(OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(=O)OC
Show InChI InChI=1S/C36H48O14/c1-8-20(2)18-21(3)14-15-26(38)48-29-28(39)34(49-30(31(40)41)35(45,33(44)46-7)36(29,50-34)32(42)43)17-16-22(4)27(47-24(6)37)23(5)19-25-12-10-9-11-13-25/h9-15,20-21,23,27-30,39,45H,4,8,16-19H2,1-3,5-7H3,(H,40,41)(H,42,43)/b15-14+/t20-,21+,23+,27?,28+,29-,30?,34?,35?,36?/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro in rat liver squalene synthase assay (RLSS)


J Med Chem 37: 421-4 (1994)


BindingDB Entry DOI: 10.7270/Q2W37VCN
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)
BDBM50292414
PNG
(CHEMBL502872 | Zaragozic Acid D)
Show SMILES CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCCC(OC(C)=O)C(C)C\C=C\c3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C34H46O14/c1-4-5-6-7-11-19-25(36)46-27-26(37)32(47-28(29(38)39)33(44,30(40)41)34(27,48-32)31(42)43)20-13-18-24(45-22(3)35)21(2)14-12-17-23-15-9-8-10-16-23/h8-10,12,15-17,21,24,26-28,37,44H,4-7,11,13-14,18-20H2,1-3H3,(H,38,39)(H,40,41)(H,42,43)/b17-12+/t21?,24?,26-,27-,28-,32+,33-,34+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat liver squalene synthase by liqiud scintillation counting


J Nat Prod 56: 1923-1929 (1993)


Article DOI: 10.1021/np50101a009
BindingDB Entry DOI: 10.7270/Q2M908Q1
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)
BDBM50038118
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES C[C@H](Cc1ccccc1)[C@H](OC(C)=O)C(=C)CCC12OC([C@H](O)[C@H]1O)(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C25H30O13/c1-12(16(36-14(3)26)13(2)11-15-7-5-4-6-8-15)9-10-23-17(27)18(28)25(38-23,22(33)34)24(35,21(31)32)19(37-23)20(29)30/h4-8,13,16-19,27-28,35H,1,9-11H2,2-3H3,(H,29,30)(H,31,32)(H,33,34)/t13-,16-,17-,18-,19?,23?,24?,25?/m1/s1
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against rat squalene synthase


Bioorg Med Chem Lett 5: 2403-2408 (1995)


Article DOI: 10.1016/0960-894X(95)00419-T
BindingDB Entry DOI: 10.7270/Q2NK3F0W
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50067848
PNG
((S)-2-(((3aR,6R,9S)-3a,6,9-trimethyl-3-(6-methylhe...)
Show SMILES CC(C)CCCC(C)C1CCC2C3[C@@H](C)CC(=O)[C@](C)(C[C@@H](CC(O)=O)C(O)=O)C3CC[C@]12C
Show InChI InChI=1S/C29H48O5/c1-17(2)8-7-9-18(3)21-10-11-22-26-19(4)14-24(30)29(6,23(26)12-13-28(21,22)5)16-20(27(33)34)15-25(31)32/h17-23,26H,7-16H2,1-6H3,(H,31,32)(H,33,34)/t18?,19-,20+,21?,22?,23?,26?,28+,29+/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human Farnesyltransferase


J Med Chem 41: 4492-501 (1998)


Article DOI: 10.1021/jm980356+
BindingDB Entry DOI: 10.7270/Q23779DQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50067843
PNG
((S)-2-[(3aR,6R)-3-(1,5-Dimethyl-hexyl)-3a,6-dimeth...)
Show SMILES CC(C)CCCC(C)C1CCC2C3CCC(=O)[C@](C)(C[C@@H](CC(O)=O)C(O)=O)C3CC[C@]12C
Show InChI InChI=1S/C28H46O5/c1-17(2)7-6-8-18(3)21-10-11-22-20-9-12-24(29)28(5,23(20)13-14-27(21,22)4)16-19(26(32)33)15-25(30)31/h17-23H,6-16H2,1-5H3,(H,30,31)(H,32,33)/t18?,19-,20?,21?,22?,23?,27-,28-/m1/s1
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n/an/a 190n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Farnesyltransferase


J Med Chem 41: 4492-501 (1998)


Article DOI: 10.1021/jm980356+
BindingDB Entry DOI: 10.7270/Q23779DQ
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)
BDBM50285550
PNG
(3-Carboxy-2-((E)-6,8-dimethyl-9-phenyl-non-6-enyl)...)
Show SMILES CC(Cc1ccccc1)\C=C(/C)CCCCCC(C(O)=O)C(O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C23H32O7/c1-16(13-17(2)14-18-10-6-4-7-11-18)9-5-3-8-12-19(21(26)27)23(30,22(28)29)15-20(24)25/h4,6-7,10-11,13,17,19,30H,3,5,8-9,12,14-15H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)/b16-13+
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n/an/a 260n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against rat squalene synthase


Bioorg Med Chem Lett 5: 2403-2408 (1995)


Article DOI: 10.1016/0960-894X(95)00419-T
BindingDB Entry DOI: 10.7270/Q2NK3F0W
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50250718
PNG
(2-alpha-(3'-hydroxy-3'-methylglutaroyl)-24,25-dihy...)
Show SMILES C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](OC(=O)CC(C)(O)CC(O)=O)C(=O)C(C)(C)[C@@H]1CC3 |r,c:15|
Show InChI InChI=1S/C36H58O8/c1-21(10-13-27(37)32(4,5)42)22-14-16-36(9)24-11-12-26-31(2,3)30(41)25(44-29(40)20-33(6,43)19-28(38)39)18-34(26,7)23(24)15-17-35(22,36)8/h21-22,25-27,37,42-43H,10-20H2,1-9H3,(H,38,39)/t21-,22-,25-,26+,27?,33?,34-,35-,36+/m1/s1
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n/an/a 350n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Farnesyltransferase using Ras-CVLS


J Med Chem 41: 4492-501 (1998)


Article DOI: 10.1021/jm980356+
BindingDB Entry DOI: 10.7270/Q23779DQ
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)
BDBM50285549
PNG
(3-Carboxy-2-((E)-6,8-dimethyl-11-phenyl-undec-10-e...)
Show SMILES CC(CCCCCC(C(O)=O)C(O)(CC(O)=O)C(O)=O)CC(C)C\C=C\c1ccccc1
Show InChI InChI=1S/C25H36O7/c1-18(16-19(2)11-9-14-20-12-6-4-7-13-20)10-5-3-8-15-21(23(28)29)25(32,24(30)31)17-22(26)27/h4,6-7,9,12-14,18-19,21,32H,3,5,8,10-11,15-17H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/b14-9+
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n/an/a 767n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against rat squalene synthase


Bioorg Med Chem Lett 5: 2403-2408 (1995)


Article DOI: 10.1016/0960-894X(95)00419-T
BindingDB Entry DOI: 10.7270/Q2NK3F0W
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50067852
PNG
(3-[(3aR,6R,9S)-3-(1,5-Dimethyl-hexyl)-3a,6,9-trime...)
Show SMILES CC(C)CCCC(C)C1CCC2C3[C@@H](C)CC(=O)[C@](C)(CCC(O)=O)C3CC[C@]12C
Show InChI InChI=1S/C27H46O3/c1-17(2)8-7-9-18(3)20-10-11-21-25-19(4)16-23(28)27(6,15-13-24(29)30)22(25)12-14-26(20,21)5/h17-22,25H,7-16H2,1-6H3,(H,29,30)/t18?,19-,20?,21?,22?,25?,26+,27+/m0/s1
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n/an/a 900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human Farnesyltransferase


J Med Chem 41: 4492-501 (1998)


Article DOI: 10.1021/jm980356+
BindingDB Entry DOI: 10.7270/Q23779DQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50067842
PNG
(2'',15''-dimethyl-5'',17''-dioxo-(2''R,5'R,15''S)-...)
Show SMILES C[C@]12CC(=O)C3C(CCC4=CC(=O)C(C=O)=C[C@]34C)C1CC[C@@]21OCOC11COCO1 |c:15,t:9|
Show InChI InChI=1S/C24H28O7/c1-21-8-14(10-25)18(26)7-15(21)3-4-16-17-5-6-23(22(17,2)9-19(27)20(16)21)24(31-13-29-23)11-28-12-30-24/h7-8,10,16-17,20H,3-6,9,11-13H2,1-2H3/t16?,17?,20?,21-,22-,23+,24?/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
inhibitory activity against human Farnesyltransferase


J Med Chem 41: 4492-501 (1998)


Article DOI: 10.1021/jm980356+
BindingDB Entry DOI: 10.7270/Q23779DQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50067825
PNG
(3-[(R)-3-(1,5-Dimethyl-hexyl)-3a-methyl-7-oxo-dode...)
Show SMILES CC(C)CCCC(C)C1CCC2C3CCC(=O)C(CCC(O)=O)C3CC[C@]12C
Show InChI InChI=1S/C25H42O3/c1-16(2)6-5-7-17(3)21-10-11-22-19-8-12-23(26)20(9-13-24(27)28)18(19)14-15-25(21,22)4/h16-22H,5-15H2,1-4H3,(H,27,28)/t17?,18?,19?,20?,21?,22?,25-/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human Farnesyltransferase


J Med Chem 41: 4492-501 (1998)


Article DOI: 10.1021/jm980356+
BindingDB Entry DOI: 10.7270/Q23779DQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50250718
PNG
(2-alpha-(3'-hydroxy-3'-methylglutaroyl)-24,25-dihy...)
Show SMILES C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](OC(=O)CC(C)(O)CC(O)=O)C(=O)C(C)(C)[C@@H]1CC3 |r,c:15|
Show InChI InChI=1S/C36H58O8/c1-21(10-13-27(37)32(4,5)42)22-14-16-36(9)24-11-12-26-31(2,3)30(41)25(44-29(40)20-33(6,43)19-28(38)39)18-34(26,7)23(24)15-17-35(22,36)8/h21-22,25-27,37,42-43H,10-20H2,1-9H3,(H,38,39)/t21-,22-,25-,26+,27?,33?,34-,35-,36+/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Farnesyltransferase using Ras-CVIM


J Med Chem 41: 4492-501 (1998)


Article DOI: 10.1021/jm980356+
BindingDB Entry DOI: 10.7270/Q23779DQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50067849
PNG
((S)-2-[(3aR,6R,9S)-3-(1,5-Dimethyl-hexyl)-9-ethyl-...)
Show SMILES CC[C@H]1CC(=O)[C@](C)(C[C@@H](CC(O)=O)C(O)=O)C2CC[C@]3(C)C(CCC3C12)C(C)CCCC(C)C
Show InChI InChI=1S/C30H50O5/c1-7-20-15-25(31)30(6,17-21(28(34)35)16-26(32)33)24-13-14-29(5)22(11-12-23(29)27(20)24)19(4)10-8-9-18(2)3/h18-24,27H,7-17H2,1-6H3,(H,32,33)(H,34,35)/t19?,20-,21+,22?,23?,24?,27?,29+,30+/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human Farnesyltransferase


J Med Chem 41: 4492-501 (1998)


Article DOI: 10.1021/jm980356+
BindingDB Entry DOI: 10.7270/Q23779DQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50067854
PNG
(CHEMBL344638 | Isobutyric acid 2-((10R,13S)-10,13-...)
Show SMILES CC(C)C(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(=O)C[C@]12C |t:16|
Show InChI InChI=1S/C25H34O5/c1-14(2)23(29)30-13-21(28)19-8-7-18-17-6-5-15-11-16(26)9-10-24(15,3)22(17)20(27)12-25(18,19)4/h11,14,17-19,22H,5-10,12-13H2,1-4H3/t17?,18?,19?,22?,24-,25-/m0/s1
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n/an/a 6.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
inhibitory activity against human Farnesyltransferase


J Med Chem 41: 4492-501 (1998)


Article DOI: 10.1021/jm980356+
BindingDB Entry DOI: 10.7270/Q23779DQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50067834
PNG
((3aR,6R)-6-(2-Carboxy-ethyl)-3-(1,5-dimethyl-hexyl...)
Show SMILES CC(C)CCCC(C)C1CCC2C3CC=C(C(O)=O)[C@](C)(CCC(O)=O)C3CC[C@]12C |t:14|
Show InChI InChI=1S/C27H44O4/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23(25(30)31)27(5,16-14-24(28)29)22(19)13-15-26(20,21)4/h10,17-22H,6-9,11-16H2,1-5H3,(H,28,29)(H,30,31)/t18?,19?,20?,21?,22?,26-,27-/m1/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human Farnesyltransferase


J Med Chem 41: 4492-501 (1998)


Article DOI: 10.1021/jm980356+
BindingDB Entry DOI: 10.7270/Q23779DQ
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)
BDBM50285551
PNG
(3-Carboxy-2-hexadecyl-3-hydroxy-pentanedioic acid ...)
Show SMILES CCCCCCCCCCCCCCCCC(C(O)=O)C(O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28)
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n/an/a 9.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against rat squalene synthase


Bioorg Med Chem Lett 5: 2403-2408 (1995)


Article DOI: 10.1016/0960-894X(95)00419-T
BindingDB Entry DOI: 10.7270/Q2NK3F0W
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50067835
PNG
((10S,13R,14R)-17-(1,5-Dimethyl-hex-4-enyl)-4,4,10,...)
Show SMILES [#6]-[#6](-[#6]-[#6]\[#6]=[#6](/[#6])-[#6])-[#6]1-[#6]-[#6][C@@]2([#6])[#6]-3=[#6](-[#6]-[#6][C@]12[#6])[C@@]1([#6])[#6]-[#6]-[#6](=O)C([#6])([#6])[#6]1-[#6]-[#6]-3 |c:13|
Show InChI InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25H,9,11-19H2,1-8H3/t21?,22?,25?,28-,29-,30+/m1/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
inhibitory activity against human Farnesyltransferase


J Med Chem 41: 4492-501 (1998)


Article DOI: 10.1021/jm980356+
BindingDB Entry DOI: 10.7270/Q23779DQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50455157
PNG
(Cortisone | Cortisone acetate | Cortone)
Show SMILES [H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:26|
Show InChI InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1
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PubMed
n/an/a 1.40E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
inhibitory activity against human Farnesyltransferase


J Med Chem 41: 4492-501 (1998)


Article DOI: 10.1021/jm980356+
BindingDB Entry DOI: 10.7270/Q23779DQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50067846
PNG
((2R,10S,13R,14R,17R)-17-((R)-4,5-Dihydroxy-1,5-dim...)
Show SMILES [H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](O)C(=O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC(O)C(C)(C)O |r,c:6|
Show InChI InChI=1S/C30H50O4/c1-18(9-12-24(32)27(4,5)34)19-13-15-30(8)21-10-11-23-26(2,3)25(33)22(31)17-28(23,6)20(21)14-16-29(19,30)7/h18-19,22-24,31-32,34H,9-17H2,1-8H3/t18-,19-,22-,23+,24?,28-,29-,30+/m1/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Farnesyltransferase using Ras-CVLS


J Med Chem 41: 4492-501 (1998)


Article DOI: 10.1021/jm980356+
BindingDB Entry DOI: 10.7270/Q23779DQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50067846
PNG
((2R,10S,13R,14R,17R)-17-((R)-4,5-Dihydroxy-1,5-dim...)
Show SMILES [H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](O)C(=O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC(O)C(C)(C)O |r,c:6|
Show InChI InChI=1S/C30H50O4/c1-18(9-12-24(32)27(4,5)34)19-13-15-30(8)21-10-11-23-26(2,3)25(33)22(31)17-28(23,6)20(21)14-16-29(19,30)7/h18-19,22-24,31-32,34H,9-17H2,1-8H3/t18-,19-,22-,23+,24?,28-,29-,30+/m1/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
inhibitory activity against human Farnesyltransferase


J Med Chem 41: 4492-501 (1998)


Article DOI: 10.1021/jm980356+
BindingDB Entry DOI: 10.7270/Q23779DQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50067841
PNG
(CHEMBL138291 | Isobutyric acid 2-((10R,13S,17R)-17...)
Show SMILES CC(C)C(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(=O)C[C@]12C |t:17|
Show InChI InChI=1S/C25H34O6/c1-14(2)22(29)31-13-20(28)25(30)10-8-18-17-6-5-15-11-16(26)7-9-23(15,3)21(17)19(27)12-24(18,25)4/h11,14,17-18,21,30H,5-10,12-13H2,1-4H3/t17?,18?,21?,23-,24-,25-/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
inhibitory activity against human Farnesyltransferase


J Med Chem 41: 4492-501 (1998)


Article DOI: 10.1021/jm980356+
BindingDB Entry DOI: 10.7270/Q23779DQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50067830
PNG
((3aR,6R,7R)-6-(2-Carboxy-ethyl)-3-(1,5-dimethyl-he...)
Show SMILES CC(C)CCCC(C)C1CCC2C3CC[C@@H](C(O)=O)[C@](C)(CCC(O)=O)C3CC[C@]12C
Show InChI InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23(25(30)31)27(5,16-14-24(28)29)22(19)13-15-26(20,21)4/h17-23H,6-16H2,1-5H3,(H,28,29)(H,30,31)/t18?,19?,20?,21?,22?,23-,26+,27+/m0/s1
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n/an/a 2.10E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human Farnesyltransferase


J Med Chem 41: 4492-501 (1998)


Article DOI: 10.1021/jm980356+
BindingDB Entry DOI: 10.7270/Q23779DQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50067831
PNG
(CHEMBL141951 | Succinic acid mono-[2-((10R,13S)-17...)
Show SMILES C[C@]12CC(=O)C3C(CCC4=CC(=O)CC[C@]34C)C1CCC2(O)C(=O)COC(=O)CCC(O)=O |t:9|
Show InChI InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-17,22,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16?,17?,22?,23-,24-,25?/m0/s1
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n/an/a 2.40E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
inhibitory activity against human Farnesyltransferase


J Med Chem 41: 4492-501 (1998)


Article DOI: 10.1021/jm980356+
BindingDB Entry DOI: 10.7270/Q23779DQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50067851
PNG
(CHEMBL141267 | methyl 3-[3a,6-dimethyl-5,7-dioxo-(...)
Show SMILES COC(=O)CC[C@]1(C)C2C(CCC1=O)C1CC[C@@]3(OCOC33COCO3)[C@@]1(C)CC2=O
Show InChI InChI=1S/C23H32O8/c1-20(8-7-18(26)27-3)17(25)5-4-14-15-6-9-22(21(15,2)10-16(24)19(14)20)23(31-13-29-22)11-28-12-30-23/h14-15,19H,4-13H2,1-3H3/t14?,15?,19?,20-,21-,22+,23?/m0/s1
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n/an/a 2.60E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human Farnesyltransferase


J Med Chem 41: 4492-501 (1998)


Article DOI: 10.1021/jm980356+
BindingDB Entry DOI: 10.7270/Q23779DQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50067819
PNG
(3-[3a,6-dimethyl-5,7-dioxo-(3'R,3aS,6R)-dispiro[pe...)
Show SMILES C[C@]12CC(=O)C3C(CCC(=O)[C@]3(C)CCC(O)=O)C1CC[C@@]21OCOC11COCO1
Show InChI InChI=1S/C22H30O8/c1-19(7-6-17(25)26)16(24)4-3-13-14-5-8-21(20(14,2)9-15(23)18(13)19)22(30-12-28-21)10-27-11-29-22/h13-14,18H,3-12H2,1-2H3,(H,25,26)/t13?,14?,18?,19-,20-,21+,22?/m0/s1
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n/an/a 2.90E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human Farnesyltransferase


J Med Chem 41: 4492-501 (1998)


Article DOI: 10.1021/jm980356+
BindingDB Entry DOI: 10.7270/Q23779DQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50067847
PNG
(4-[(3aR,6R,9S)-6-(2-Carboxy-ethyl)-3a,6,9-trimethy...)
Show SMILES CC(CCC(O)=O)C1CCC2C3[C@@H](C)CC(=O)[C@](C)(CCC(O)=O)C3CC[C@]12C
Show InChI InChI=1S/C24H38O5/c1-14(5-8-20(26)27)16-6-7-17-22-15(2)13-19(25)24(4,12-10-21(28)29)18(22)9-11-23(16,17)3/h14-18,22H,5-13H2,1-4H3,(H,26,27)(H,28,29)/t14?,15-,16?,17?,18?,22?,23+,24+/m0/s1
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n/an/a 3.10E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human Farnesyltransferase


J Med Chem 41: 4492-501 (1998)


Article DOI: 10.1021/jm980356+
BindingDB Entry DOI: 10.7270/Q23779DQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50067821
PNG
(4''-(1,3-dioxolan-2-yl)-2'',15''-dimethyl-(2''R,5'...)
Show SMILES C[C@]12CC(=O)C3C(CCC4=CC(=O)C(=C[C@]34C)C3OCCO3)C1CC[C@@]21OCOC11COCO1 |c:13,t:9|
Show InChI InChI=1S/C26H32O8/c1-23-10-17(22-30-7-8-31-22)19(27)9-15(23)3-4-16-18-5-6-25(24(18,2)11-20(28)21(16)23)26(34-14-32-25)12-29-13-33-26/h9-10,16,18,21-22H,3-8,11-14H2,1-2H3/t16?,18?,21?,23-,24-,25+,26?/m0/s1
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n/an/a 3.80E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
inhibitory activity against human Farnesyltransferase


J Med Chem 41: 4492-501 (1998)


Article DOI: 10.1021/jm980356+
BindingDB Entry DOI: 10.7270/Q23779DQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50067823
PNG
(CHEMBL138048 | Isobutyric acid 2-[(3aS,6R)-6-(2-ca...)
Show SMILES CC(C)C(=O)OCC(=O)C1CCC2C3CCC(=O)[C@](C)(CCC(O)=O)C3C(=O)C[C@]12C
Show InChI InChI=1S/C24H34O7/c1-13(2)22(30)31-12-18(26)16-7-6-15-14-5-8-19(27)23(3,10-9-20(28)29)21(14)17(25)11-24(15,16)4/h13-16,21H,5-12H2,1-4H3,(H,28,29)/t14?,15?,16?,21?,23-,24-/m0/s1
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n/an/a 4.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human Farnesyltransferase


J Med Chem 41: 4492-501 (1998)


Article DOI: 10.1021/jm980356+
BindingDB Entry DOI: 10.7270/Q23779DQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50067844
PNG
(2-((10S,13S,17R)-17-hydroxy-10,13,16-trimethyl-3-o...)
Show SMILES CC1CC2C3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)COC(C)=O |c:11,17,t:7|
Show InChI InChI=1S/C24H30O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h7-9,12,14,18,20,28H,5-6,10-11,13H2,1-4H3/t14?,18?,20?,22-,23-,24-/m0/s1
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n/an/a 4.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
inhibitory activity against human Farnesyltransferase


J Med Chem 41: 4492-501 (1998)


Article DOI: 10.1021/jm980356+
BindingDB Entry DOI: 10.7270/Q23779DQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50067827
PNG
((S)-2-[(3aR,6R,9S)-3-(1,5-Dimethyl-hexyl)-9-ethyl-...)
Show SMILES CCOC(=O)C[C@H](C[C@]1(C)C2CC[C@]3(C)C(CCC3C2[C@@H](CC)CC1=O)C(C)CCCC(C)C)C(O)=O
Show InChI InChI=1S/C32H54O5/c1-8-22-17-27(33)32(7,19-23(30(35)36)18-28(34)37-9-2)26-15-16-31(6)24(13-14-25(31)29(22)26)21(5)12-10-11-20(3)4/h20-26,29H,8-19H2,1-7H3,(H,35,36)/t21?,22-,23+,24?,25?,26?,29?,31+,32+/m0/s1
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n/an/a 4.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human Farnesyltransferase


J Med Chem 41: 4492-501 (1998)


Article DOI: 10.1021/jm980356+
BindingDB Entry DOI: 10.7270/Q23779DQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50067826
PNG
(3-[(3aR,6R)-3-(1,5-Dimethyl-hexyl)-3a,6-dimethyl-7...)
Show SMILES CC(C)CCCC(C)C1CCC2C3CCC(=O)[C@](C)(CCC(O)=O)C3CC[C@]12C
Show InChI InChI=1S/C26H44O3/c1-17(2)7-6-8-18(3)20-10-11-21-19-9-12-23(27)26(5,16-14-24(28)29)22(19)13-15-25(20,21)4/h17-22H,6-16H2,1-5H3,(H,28,29)/t18?,19?,20?,21?,22?,25-,26-/m1/s1
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n/an/a 4.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human Farnesyltransferase


J Med Chem 41: 4492-501 (1998)


Article DOI: 10.1021/jm980356+
BindingDB Entry DOI: 10.7270/Q23779DQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50067818
PNG
(3,3-Dimethyl-pentanedioic acid mono-[2-((9R,10S,11...)
Show SMILES CC(C)(CC(O)=O)CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C |t:22|
Show InChI InChI=1S/C28H39FO8/c1-24(2,13-22(33)34)14-23(35)37-15-21(32)27(36)10-8-18-19-6-5-16-11-17(30)7-9-25(16,3)28(19,29)20(31)12-26(18,27)4/h11,18-20,31,36H,5-10,12-15H2,1-4H3,(H,33,34)/t18?,19?,20-,25-,26-,27-,28-/m0/s1
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n/an/a 4.80E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
inhibitory activity against human Farnesyltransferase


J Med Chem 41: 4492-501 (1998)


Article DOI: 10.1021/jm980356+
BindingDB Entry DOI: 10.7270/Q23779DQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50067828
PNG
(3-Carboxy-pentanedioic acid mono-[2-((10R,13S,17R)...)
Show SMILES C[C@]12CC(=O)C3C(CCC4=CC(=O)CC[C@]34C)C1CC[C@]2(O)C(=O)COC(=O)CC(CC(O)=O)C(O)=O |t:9|
Show InChI InChI=1S/C27H34O10/c1-25-7-5-16(28)11-15(25)3-4-17-18-6-8-27(36,26(18,2)12-19(29)23(17)25)20(30)13-37-22(33)10-14(24(34)35)9-21(31)32/h11,14,17-18,23,36H,3-10,12-13H2,1-2H3,(H,31,32)(H,34,35)/t14?,17?,18?,23?,25-,26-,27-/m0/s1
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n/an/a 5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
inhibitory activity against human Farnesyltransferase


J Med Chem 41: 4492-501 (1998)


Article DOI: 10.1021/jm980356+
BindingDB Entry DOI: 10.7270/Q23779DQ
More data for this
Ligand-Target Pair
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