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PubMed code 9216829

Compile data set for download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
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)		BDBM50058954
PNG
((1S,2S,3S,4S)-3,4-Bis-[butyl-(4-phenoxy-benzyl)-ca...)
Show SMILES CCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@@H]([C@H]([C@H]1C(=O)N(CCCC)Cc1ccc(Oc2ccccc2)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C42H46N2O8/c1-3-5-25-43(27-29-17-21-33(22-18-29)51-31-13-9-7-10-14-31)39(45)35-36(38(42(49)50)37(35)41(47)48)40(46)44(26-6-4-2)28-30-19-23-34(24-20-30)52-32-15-11-8-12-16-32/h7-24,35-38H,3-6,25-28H2,1-2H3,(H,47,48)(H,49,50)/t35-,36-,37-,38-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Squalene Synthase

J Med Chem 40: 2123-5 (1997)


Article DOI: 10.1021/jm970058x
BindingDB Entry DOI: 10.7270/Q2V9875N
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50058948
PNG
((1S,2S,3S,4S)-3,4-Bis-[isobutyl-(4-phenoxy-benzyl)...)
Show SMILES CC(C)CN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@@H]([C@H]([C@H]1C(=O)N(CC(C)C)Cc1ccc(Oc2ccccc2)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C42H46N2O8/c1-27(2)23-43(25-29-15-19-33(20-16-29)51-31-11-7-5-8-12-31)39(45)35-36(38(42(49)50)37(35)41(47)48)40(46)44(24-28(3)4)26-30-17-21-34(22-18-30)52-32-13-9-6-10-14-32/h5-22,27-28,35-38H,23-26H2,1-4H3,(H,47,48)(H,49,50)/t35-,36-,37-,38-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Squalene Synthase

J Med Chem 40: 2123-5 (1997)


Article DOI: 10.1021/jm970058x
BindingDB Entry DOI: 10.7270/Q2V9875N
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50058953
PNG
((1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-...)
Show SMILES CCC[C@H](C)C[C@H](C)C=CC(=O)C[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 |w:9.9|
Show InChI InChI=1S/C37H50O13/c1-7-11-21(2)18-22(3)14-15-27(39)20-28-30(40)35(49-31(32(41)42)36(47,33(43)44)37(28,50-35)34(45)46)17-16-23(4)29(48-25(6)38)24(5)19-26-12-9-8-10-13-26/h8-10,12-15,21-22,24,28-31,40,47H,4,7,11,16-20H2,1-3,5-6H3,(H,41,42)(H,43,44)(H,45,46)/t21-,22+,24+,28+,29+,30+,31+,35-,36+,37-/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
tested for invitro inhibitory activity against Squalene Synthase

J Med Chem 40: 2123-5 (1997)


Article DOI: 10.1021/jm970058x
BindingDB Entry DOI: 10.7270/Q2V9875N
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50058945
PNG
((1S,2S,3S,4S)-3,4-Bis-[(4-phenoxy-benzyl)-propyl-c...)
Show SMILES CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@@H]([C@H]([C@H]1C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C40H42N2O8/c1-3-23-41(25-27-15-19-31(20-16-27)49-29-11-7-5-8-12-29)37(43)33-34(36(40(47)48)35(33)39(45)46)38(44)42(24-4-2)26-28-17-21-32(22-18-28)50-30-13-9-6-10-14-30/h5-22,33-36H,3-4,23-26H2,1-2H3,(H,45,46)(H,47,48)/t33-,34-,35-,36-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Squalene Synthase

J Med Chem 40: 2123-5 (1997)


Article DOI: 10.1021/jm970058x
BindingDB Entry DOI: 10.7270/Q2V9875N
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50058946
PNG
((1S,2S,3S,4S)-3,4-Bis-[pentyl-(4-phenoxy-benzyl)-c...)
Show SMILES CCCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@@H]([C@H]([C@H]1C(=O)N(CCCCC)Cc1ccc(Oc2ccccc2)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C44H50N2O8/c1-3-5-13-27-45(29-31-19-23-35(24-20-31)53-33-15-9-7-10-16-33)41(47)37-38(40(44(51)52)39(37)43(49)50)42(48)46(28-14-6-4-2)30-32-21-25-36(26-22-32)54-34-17-11-8-12-18-34/h7-12,15-26,37-40H,3-6,13-14,27-30H2,1-2H3,(H,49,50)(H,51,52)/t37-,38-,39-,40-/m0/s1
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n/an/a 130n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Squalene Synthase

J Med Chem 40: 2123-5 (1997)


Article DOI: 10.1021/jm970058x
BindingDB Entry DOI: 10.7270/Q2V9875N
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50058955
PNG
((1S,2S,3S,4S)-3,4-Bis-[isopropyl-(4-phenoxy-benzyl...)
Show SMILES CC(C)N(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@@H]([C@H]([C@H]1C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C(C)C)C(O)=O)C(O)=O
Show InChI InChI=1S/C40H42N2O8/c1-25(2)41(23-27-15-19-31(20-16-27)49-29-11-7-5-8-12-29)37(43)33-34(36(40(47)48)35(33)39(45)46)38(44)42(26(3)4)24-28-17-21-32(22-18-28)50-30-13-9-6-10-14-30/h5-22,25-26,33-36H,23-24H2,1-4H3,(H,45,46)(H,47,48)/t33-,34-,35-,36-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Squalene Synthase

J Med Chem 40: 2123-5 (1997)


Article DOI: 10.1021/jm970058x
BindingDB Entry DOI: 10.7270/Q2V9875N
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50058949
PNG
((1S,2S,3S,4S)-3,4-Bis-[ethyl-(4-phenoxy-benzyl)-ca...)
Show SMILES CCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@@H]([C@H]([C@H]1C(=O)N(CC)Cc1ccc(Oc2ccccc2)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C38H38N2O8/c1-3-39(23-25-15-19-29(20-16-25)47-27-11-7-5-8-12-27)35(41)31-32(34(38(45)46)33(31)37(43)44)36(42)40(4-2)24-26-17-21-30(22-18-26)48-28-13-9-6-10-14-28/h5-22,31-34H,3-4,23-24H2,1-2H3,(H,43,44)(H,45,46)/t31-,32-,33-,34-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Squalene Synthase

J Med Chem 40: 2123-5 (1997)


Article DOI: 10.1021/jm970058x
BindingDB Entry DOI: 10.7270/Q2V9875N
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50058944
PNG
((1S,2S,3S,4S)-3,4-Bis-[((E)-3,7-dimethyl-octa-2,6-...)
Show SMILES [#6]-[#6]-[#6]-[#7](-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])-[#6](=O)-[#6@@H]-1-[#6@@H](-[#6@H](-[#6@H]-1-[#6](=O)-[#7](-[#6]-[#6]-[#6])-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])-[#6](-[#8])=O)-[#6](-[#8])=O
Show InChI InChI=1S/C34H54N2O6/c1-9-19-35(21-17-25(7)15-11-13-23(3)4)31(37)27-28(30(34(41)42)29(27)33(39)40)32(38)36(20-10-2)22-18-26(8)16-12-14-24(5)6/h13-14,17-18,27-30H,9-12,15-16,19-22H2,1-8H3,(H,39,40)(H,41,42)/b25-17+,26-18+/t27-,28-,29-,30-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Squalene Synthase

J Med Chem 40: 2123-5 (1997)


Article DOI: 10.1021/jm970058x
BindingDB Entry DOI: 10.7270/Q2V9875N
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50058951
PNG
((1S,2S,3S,4S)-3,4-Bis-[methyl-(4-phenoxy-benzyl)-c...)
Show SMILES CN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@@H]([C@H]([C@H]1C(=O)N(C)Cc1ccc(Oc2ccccc2)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C36H34N2O8/c1-37(21-23-13-17-27(18-14-23)45-25-9-5-3-6-10-25)33(39)29-30(32(36(43)44)31(29)35(41)42)34(40)38(2)22-24-15-19-28(20-16-24)46-26-11-7-4-8-12-26/h3-20,29-32H,21-22H2,1-2H3,(H,41,42)(H,43,44)/t29-,30-,31-,32-/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Squalene Synthase

J Med Chem 40: 2123-5 (1997)


Article DOI: 10.1021/jm970058x
BindingDB Entry DOI: 10.7270/Q2V9875N
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50058942
PNG
((1S,2S,3S,4S)-3,4-Bis-{[4-(4-fluoro-phenoxy)-benzy...)
Show SMILES CN(Cc1ccc(Oc2ccc(F)cc2)cc1)C(=O)[C@@H]1[C@@H]([C@H]([C@H]1C(=O)N(C)Cc1ccc(Oc2ccc(F)cc2)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C36H32F2N2O8/c1-39(19-21-3-11-25(12-4-21)47-27-15-7-23(37)8-16-27)33(41)29-30(32(36(45)46)31(29)35(43)44)34(42)40(2)20-22-5-13-26(14-6-22)48-28-17-9-24(38)10-18-28/h3-18,29-32H,19-20H2,1-2H3,(H,43,44)(H,45,46)/t29-,30-,31-,32-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Squalene Synthase

J Med Chem 40: 2123-5 (1997)


Article DOI: 10.1021/jm970058x
BindingDB Entry DOI: 10.7270/Q2V9875N
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50058943
PNG
((1S,2S,3S,4S)-3,4-Bis-[methyl-(3-phenoxy-benzyl)-c...)
Show SMILES CN(Cc1cccc(Oc2ccccc2)c1)C(=O)[C@@H]1[C@@H]([C@H]([C@H]1C(=O)N(C)Cc1cccc(Oc2ccccc2)c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C36H34N2O8/c1-37(21-23-11-9-17-27(19-23)45-25-13-5-3-6-14-25)33(39)29-30(32(36(43)44)31(29)35(41)42)34(40)38(2)22-24-12-10-18-28(20-24)46-26-15-7-4-8-16-26/h3-20,29-32H,21-22H2,1-2H3,(H,41,42)(H,43,44)/t29-,30-,31-,32-/m0/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Squalene Synthase

J Med Chem 40: 2123-5 (1997)


Article DOI: 10.1021/jm970058x
BindingDB Entry DOI: 10.7270/Q2V9875N
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50058947
PNG
((1S,2S,3S,4S)-3,4-Bis-[((E)-4,8-dimethyl-nona-3,7-...)
Show SMILES [#6]-[#7](-[#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])-[#6](=O)-[#6@@H]-1-[#6@@H](-[#6@H](-[#6@H]-1-[#6](=O)-[#7](-[#6])-[#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])-[#6](-[#8])=O)-[#6](-[#8])=O
Show InChI InChI=1S/C32H50N2O6/c1-21(2)13-9-15-23(5)17-11-19-33(7)29(35)25-26(28(32(39)40)27(25)31(37)38)30(36)34(8)20-12-18-24(6)16-10-14-22(3)4/h13-14,17-18,25-28H,9-12,15-16,19-20H2,1-8H3,(H,37,38)(H,39,40)/b23-17+,24-18+/t25-,26-,27-,28-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Squalene Synthase

J Med Chem 40: 2123-5 (1997)


Article DOI: 10.1021/jm970058x
BindingDB Entry DOI: 10.7270/Q2V9875N
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50058950
PNG
((1S,2S,3S,4S)-3,4-Bis-[(4-benzyloxy-benzyl)-methyl...)
Show SMILES CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@@H]1[C@@H]([C@H]([C@H]1C(=O)N(C)Cc1ccc(OCc2ccccc2)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C38H38N2O8/c1-39(21-25-13-17-29(18-14-25)47-23-27-9-5-3-6-10-27)35(41)31-32(34(38(45)46)33(31)37(43)44)36(42)40(2)22-26-15-19-30(20-16-26)48-24-28-11-7-4-8-12-28/h3-20,31-34H,21-24H2,1-2H3,(H,43,44)(H,45,46)/t31-,32-,33-,34-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Squalene Synthase

J Med Chem 40: 2123-5 (1997)


Article DOI: 10.1021/jm970058x
BindingDB Entry DOI: 10.7270/Q2V9875N
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50058952
PNG
((1S,2S,3S,4S)-3,4-Bis-(biphenyl-4-ylmethyl-methyl-...)
Show SMILES CN(Cc1ccc(cc1)-c1ccccc1)C(=O)[C@@H]1[C@@H]([C@H]([C@H]1C(=O)N(C)Cc1ccc(cc1)-c1ccccc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C36H34N2O6/c1-37(21-23-13-17-27(18-14-23)25-9-5-3-6-10-25)33(39)29-30(32(36(43)44)31(29)35(41)42)34(40)38(2)22-24-15-19-28(20-16-24)26-11-7-4-8-12-26/h3-20,29-32H,21-22H2,1-2H3,(H,41,42)(H,43,44)/t29-,30-,31-,32-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Squalene Synthase

J Med Chem 40: 2123-5 (1997)


Article DOI: 10.1021/jm970058x
BindingDB Entry DOI: 10.7270/Q2V9875N
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%