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Compile Data Set for Download or QSAR

Found 34 hits with Last Name = 'eakin' and Initial = 'ma'   
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
Thymidylate synthase


(Mus musculus)
BDBM50008294
PNG
(2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)
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4.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity was evaluated against thymidylate synthase


J Med Chem 28: 1468-76 (1985)


BindingDB Entry DOI: 10.7270/Q2348JDZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50008294
PNG
(2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)
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14n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity was evaluated against dihydrofolate reductase


J Med Chem 28: 1468-76 (1985)


BindingDB Entry DOI: 10.7270/Q2348JDZ
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50029174
PNG
(CHEMBL131973 | N-(1-methylethyl)-3-[(3-prop-2-en-1...)
Show SMILES CC(C)NCCCOc1ccc(cc1CC=C)-c1ccccc1
Show InChI InChI=1S/C21H27NO/c1-4-9-20-16-19(18-10-6-5-7-11-18)12-13-21(20)23-15-8-14-22-17(2)3/h4-7,10-13,16-17,22H,1,8-9,14-15H2,2-3H3
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n/an/a 0.00400n/an/an/an/an/an/a



Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)


BindingDB Entry DOI: 10.7270/Q21V5D0D
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50029177
PNG
(CHEMBL134337 | Propionic acid 3-allyl-4-(3-isoprop...)
Show SMILES CCC(=O)Oc1ccc(OCCCNC(C)C)c(CC=C)c1
Show InChI InChI=1S/C18H27NO3/c1-5-8-15-13-16(22-18(20)6-2)9-10-17(15)21-12-7-11-19-14(3)4/h5,9-10,13-14,19H,1,6-8,11-12H2,2-4H3
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n/an/a 0.0500n/an/an/an/an/an/a



Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)


BindingDB Entry DOI: 10.7270/Q21V5D0D
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50029166
PNG
(Acetaldehyde O-[3-allyl-4-(3-isopropylamino-propox...)
Show SMILES C\C=N\OCc1ccc(OCCCNC(C)C)c(CC=C)c1
Show InChI InChI=1S/C18H28N2O2/c1-5-8-17-13-16(14-22-20-6-2)9-10-18(17)21-12-7-11-19-15(3)4/h5-6,9-10,13,15,19H,1,7-8,11-12,14H2,2-4H3/b20-6+
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n/an/a 0.200n/an/an/an/an/an/a



Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)


BindingDB Entry DOI: 10.7270/Q21V5D0D
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50029171
PNG
(CHEMBL341371 | N-[3-Benzyl-4-(3-isopropylamino-pro...)
Show SMILES CCC(=O)Nc1ccc(OCCCNC(C)C)c(Cc2ccccc2)c1
Show InChI InChI=1S/C22H30N2O2/c1-4-22(25)24-20-11-12-21(26-14-8-13-23-17(2)3)19(16-20)15-18-9-6-5-7-10-18/h5-7,9-12,16-17,23H,4,8,13-15H2,1-3H3,(H,24,25)
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n/an/a 0.600n/an/an/an/an/an/a



Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)


BindingDB Entry DOI: 10.7270/Q21V5D0D
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50029159
PNG
(CHEMBL132881 | [3-(2-Allyl-4-butoxy-phenoxy)-propy...)
Show SMILES CCCCOc1ccc(OCCCNC(C)C)c(CC=C)c1
Show InChI InChI=1S/C19H31NO2/c1-5-7-13-21-18-10-11-19(17(15-18)9-6-2)22-14-8-12-20-16(3)4/h6,10-11,15-16,20H,2,5,7-9,12-14H2,1,3-4H3
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n/an/a 0.600n/an/an/an/an/an/a



Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)


BindingDB Entry DOI: 10.7270/Q21V5D0D
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50029179
PNG
(1-[3-Allyl-4-(3-isopropylamino-propoxy)-phenyl]-bu...)
Show SMILES CCCC(=O)c1ccc(OCCCNC(C)C)c(CC=C)c1
Show InChI InChI=1S/C19H29NO2/c1-5-8-17-14-16(18(21)9-6-2)10-11-19(17)22-13-7-12-20-15(3)4/h5,10-11,14-15,20H,1,6-9,12-13H2,2-4H3
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n/an/a 1n/an/an/an/an/an/a



Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)


BindingDB Entry DOI: 10.7270/Q21V5D0D
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50029163
PNG
(CHEMBL340992 | Propionic acid 4-(3-isopropylamino-...)
Show SMILES CCC(=O)Oc1ccc(OCCCNC(C)C)cc1
Show InChI InChI=1S/C15H23NO3/c1-4-15(17)19-14-8-6-13(7-9-14)18-11-5-10-16-12(2)3/h6-9,12,16H,4-5,10-11H2,1-3H3
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n/an/a 3n/an/an/an/an/an/a



Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)


BindingDB Entry DOI: 10.7270/Q21V5D0D
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50029170
PNG
(1-[3-Allyl-4-(2-hydroxy-3-isopropylamino-propoxy)-...)
Show SMILES CCCC(=O)c1ccc(OCC(O)CNC(C)C)c(CC=C)c1
Show InChI InChI=1S/C19H29NO3/c1-5-7-16-11-15(18(22)8-6-2)9-10-19(16)23-13-17(21)12-20-14(3)4/h5,9-11,14,17,20-21H,1,6-8,12-13H2,2-4H3
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n/an/a 4.5n/an/an/an/an/an/a



Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)


BindingDB Entry DOI: 10.7270/Q21V5D0D
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50029161
PNG
(CHEMBL433864 | N-{3-Allyl-4-[3-(isopropyl-methyl-a...)
Show SMILES CCC(=O)Nc1ccc(OCCCN(C)C(C)C)c(CC=C)c1
Show InChI InChI=1S/C19H30N2O2/c1-6-9-16-14-17(20-19(22)7-2)10-11-18(16)23-13-8-12-21(5)15(3)4/h6,10-11,14-15H,1,7-9,12-13H2,2-5H3,(H,20,22)
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n/an/a 5n/an/an/an/an/an/a



Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)


BindingDB Entry DOI: 10.7270/Q21V5D0D
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50075719
PNG
(3-[3-Allyl-4-(3-hydroxy-1-aza-bicyclo[2.2.2]oct-3-...)
Show SMILES CCOC(=O)CCc1ccc(C#CC2(O)CN3CCC2CC3)c(CC=C)c1 |THB:12:13:18.17:20.21,14:13:18.17:20.21,(10.63,-1.41,;9.54,-2.5,;9.94,-3.98,;8.86,-5.08,;9.25,-6.57,;7.36,-4.68,;6.27,-5.77,;4.78,-5.38,;4.38,-3.89,;2.9,-3.49,;1.81,-4.59,;.33,-4.19,;-1.17,-3.79,;-2.66,-3.4,;-2.26,-1.9,;-3.89,-4.07,;-4.88,-2.49,;-6.75,-2.53,;-5.51,-1.8,;-3.62,-1.88,;-3.15,-.9,;-4.25,-1.27,;2.22,-6.06,;1.13,-7.15,;-.37,-6.75,;-1.45,-7.84,;3.7,-6.46,)|
Show InChI InChI=1S/C23H29NO3/c1-3-5-20-16-18(7-9-22(25)27-4-2)6-8-19(20)10-13-23(26)17-24-14-11-21(23)12-15-24/h3,6,8,16,21,26H,1,4-5,7,9,11-12,14-15,17H2,2H3
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n/an/a 6n/an/an/an/an/an/a



Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was measured for the inhibition of rat microsomal squalene synthase enzyme


J Med Chem 42: 1306-11 (1999)


Article DOI: 10.1021/jm990038q
BindingDB Entry DOI: 10.7270/Q23X85TQ
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50029172
PNG
(CHEMBL131930 | [3-(2-Benzyl-phenoxy)-propyl]-isopr...)
Show SMILES CC(C)NCCCOc1ccccc1Cc1ccccc1
Show InChI InChI=1S/C19H25NO/c1-16(2)20-13-8-14-21-19-12-7-6-11-18(19)15-17-9-4-3-5-10-17/h3-7,9-12,16,20H,8,13-15H2,1-2H3
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n/an/a 12n/an/an/an/an/an/a



Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)


BindingDB Entry DOI: 10.7270/Q21V5D0D
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50052351
PNG
(3-Biphenyl-4-yl-1-aza-bicyclo[2.2.2]octan-3-ol | 3...)
Show SMILES OC1(CN2CCC1CC2)c1ccc(cc1)-c1ccccc1 |(10.58,-8.89,;10.59,-10.42,;10.59,-11.97,;9.25,-12.74,;7.92,-11.97,;7.92,-10.42,;9.25,-9.65,;8.51,-11,;10,-11.41,;11.92,-9.66,;13.25,-10.43,;14.59,-9.66,;14.59,-8.12,;13.25,-7.35,;11.92,-8.12,;15.92,-7.35,;17.25,-8.12,;18.58,-7.36,;18.58,-5.81,;17.24,-5.04,;15.91,-5.82,)|
Show InChI InChI=1S/C19H21NO/c21-19(14-20-12-10-18(19)11-13-20)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18,21H,10-14H2
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n/an/a 16n/an/an/an/an/an/a



Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was measured for the inhibition of rat microsomal squalene synthase enzyme


J Med Chem 42: 1306-11 (1999)


Article DOI: 10.1021/jm990038q
BindingDB Entry DOI: 10.7270/Q23X85TQ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50008294
PNG
(2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase


J Med Chem 28: 1468-76 (1985)


BindingDB Entry DOI: 10.7270/Q2348JDZ
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50029165
PNG
(CHEMBL132207 | [3-(4-Butoxy-phenoxy)-propyl]-isopr...)
Show SMILES CCCCOc1ccc(OCCCNC(C)C)cc1
Show InChI InChI=1S/C16H27NO2/c1-4-5-12-18-15-7-9-16(10-8-15)19-13-6-11-17-14(2)3/h7-10,14,17H,4-6,11-13H2,1-3H3
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n/an/a 56n/an/an/an/an/an/a



Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)


BindingDB Entry DOI: 10.7270/Q21V5D0D
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50029181
PNG
(CHEMBL134211 | [3-(2-Allyl-phenoxy)-propyl]-isopro...)
Show SMILES CC(C)NCCCOc1ccccc1CC=C
Show InChI InChI=1S/C15H23NO/c1-4-8-14-9-5-6-10-15(14)17-12-7-11-16-13(2)3/h4-6,9-10,13,16H,1,7-8,11-12H2,2-3H3
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n/an/a 56n/an/an/an/an/an/a



Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)


BindingDB Entry DOI: 10.7270/Q21V5D0D
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50029168
PNG
(CHEMBL133996 | N-[3-Allyl-4-(3-isopropylamino-prop...)
Show SMILES CC(C)NCCCOc1ccc(NC(C)=O)cc1CC=C
Show InChI InChI=1S/C17H26N2O2/c1-5-7-15-12-16(19-14(4)20)8-9-17(15)21-11-6-10-18-13(2)3/h5,8-9,12-13,18H,1,6-7,10-11H2,2-4H3,(H,19,20)
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Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)


BindingDB Entry DOI: 10.7270/Q21V5D0D
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50052351
PNG
(3-Biphenyl-4-yl-1-aza-bicyclo[2.2.2]octan-3-ol | 3...)
Show SMILES OC1(CN2CCC1CC2)c1ccc(cc1)-c1ccccc1 |(10.58,-8.89,;10.59,-10.42,;10.59,-11.97,;9.25,-12.74,;7.92,-11.97,;7.92,-10.42,;9.25,-9.65,;8.51,-11,;10,-11.41,;11.92,-9.66,;13.25,-10.43,;14.59,-9.66,;14.59,-8.12,;13.25,-7.35,;11.92,-8.12,;15.92,-7.35,;17.25,-8.12,;18.58,-7.36,;18.58,-5.81,;17.24,-5.04,;15.91,-5.82,)|
Show InChI InChI=1S/C19H21NO/c21-19(14-20-12-10-18(19)11-13-20)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18,21H,10-14H2
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n/an/a>100n/an/an/an/an/an/a



Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of compound was measured on rat microsomal Oxidosqualene-lanosterol cyclase


J Med Chem 42: 1306-11 (1999)


Article DOI: 10.1021/jm990038q
BindingDB Entry DOI: 10.7270/Q23X85TQ
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50075719
PNG
(3-[3-Allyl-4-(3-hydroxy-1-aza-bicyclo[2.2.2]oct-3-...)
Show SMILES CCOC(=O)CCc1ccc(C#CC2(O)CN3CCC2CC3)c(CC=C)c1 |THB:12:13:18.17:20.21,14:13:18.17:20.21,(10.63,-1.41,;9.54,-2.5,;9.94,-3.98,;8.86,-5.08,;9.25,-6.57,;7.36,-4.68,;6.27,-5.77,;4.78,-5.38,;4.38,-3.89,;2.9,-3.49,;1.81,-4.59,;.33,-4.19,;-1.17,-3.79,;-2.66,-3.4,;-2.26,-1.9,;-3.89,-4.07,;-4.88,-2.49,;-6.75,-2.53,;-5.51,-1.8,;-3.62,-1.88,;-3.15,-.9,;-4.25,-1.27,;2.22,-6.06,;1.13,-7.15,;-.37,-6.75,;-1.45,-7.84,;3.7,-6.46,)|
Show InChI InChI=1S/C23H29NO3/c1-3-5-20-16-18(7-9-22(25)27-4-2)6-8-19(20)10-13-23(26)17-24-14-11-21(23)12-15-24/h3,6,8,16,21,26H,1,4-5,7,9,11-12,14-15,17H2,2H3
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Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of compound was measured on rat microsomal Oxidosqualene-lanosterol cyclase


J Med Chem 42: 1306-11 (1999)


Article DOI: 10.1021/jm990038q
BindingDB Entry DOI: 10.7270/Q23X85TQ
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50029169
PNG
(CHEMBL134210 | [3-(Biphenyl-4-yloxy)-propyl]-isopr...)
Show SMILES CC(C)NCCCOc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C18H23NO/c1-15(2)19-13-6-14-20-18-11-9-17(10-12-18)16-7-4-3-5-8-16/h3-5,7-12,15,19H,6,13-14H2,1-2H3
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Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)


BindingDB Entry DOI: 10.7270/Q21V5D0D
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50029162
PNG
(3-Allyl-4-(3-isopropylamino-propoxy)-phenylamine |...)
Show SMILES CC(C)NCCCOc1ccc(N)cc1CC=C
Show InChI InChI=1S/C15H24N2O/c1-4-6-13-11-14(16)7-8-15(13)18-10-5-9-17-12(2)3/h4,7-8,11-12,17H,1,5-6,9-10,16H2,2-3H3
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Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)


BindingDB Entry DOI: 10.7270/Q21V5D0D
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50029175
PNG
(CHEMBL337731 | [3-(Biphenyl-3-yloxy)-propyl]-isopr...)
Show SMILES CC(C)NCCCOc1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C18H23NO/c1-15(2)19-12-7-13-20-18-11-6-10-17(14-18)16-8-4-3-5-9-16/h3-6,8-11,14-15,19H,7,12-13H2,1-2H3
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Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)


BindingDB Entry DOI: 10.7270/Q21V5D0D
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50029176
PNG
(CHEMBL334964 | N-[3-Benzyl-4-(2-hydroxy-3-isopropy...)
Show SMILES CCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(Cc2ccccc2)c1
Show InChI InChI=1S/C22H30N2O3/c1-4-22(26)24-19-10-11-21(27-15-20(25)14-23-16(2)3)18(13-19)12-17-8-6-5-7-9-17/h5-11,13,16,20,23,25H,4,12,14-15H2,1-3H3,(H,24,26)
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Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)


BindingDB Entry DOI: 10.7270/Q21V5D0D
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50029182
PNG
(4-(2-Hydroxy-3-isopropylamino-propoxy)-benzoic aci...)
Show SMILES CCOC(=O)c1ccc(OCC(O)CNC(C)C)cc1
Show InChI InChI=1S/C15H23NO4/c1-4-19-15(18)12-5-7-14(8-6-12)20-10-13(17)9-16-11(2)3/h5-8,11,13,16-17H,4,9-10H2,1-3H3
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n/an/a 1.40E+3n/an/an/an/an/an/a



Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)


BindingDB Entry DOI: 10.7270/Q21V5D0D
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50029180
PNG
(CHEMBL132078 | {3-[2-((E)-2,6-Dimethyl-hepta-1,5-d...)
Show SMILES [#6]-[#6](-[#6])-[#7](-[#6])-[#6]-[#6]-[#6]-[#8]-c1ccccc1\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](/[#6])-[#6]
Show InChI InChI=1S/C22H35NO/c1-18(2)11-9-12-20(5)17-21-13-7-8-14-22(21)24-16-10-15-23(6)19(3)4/h7-8,11,13-14,17,19H,9-10,12,15-16H2,1-6H3/b20-17+
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Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)


BindingDB Entry DOI: 10.7270/Q21V5D0D
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50029164
PNG
(CHEMBL133161 | N-[4-(3-Isopropylamino-propoxy)-phe...)
Show SMILES CC(C)NCCCOc1ccc(NC(C)=O)cc1
Show InChI InChI=1S/C14H22N2O2/c1-11(2)15-9-4-10-18-14-7-5-13(6-8-14)16-12(3)17/h5-8,11,15H,4,9-10H2,1-3H3,(H,16,17)
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Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)


BindingDB Entry DOI: 10.7270/Q21V5D0D
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50029178
PNG
(CHEMBL133495 | Isopropyl-[3-(4-pyridin-3-yl-phenox...)
Show SMILES CC(C)NCCCOc1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C17H22N2O/c1-14(2)19-11-4-12-20-17-8-6-15(7-9-17)16-5-3-10-18-13-16/h3,5-10,13-14,19H,4,11-12H2,1-2H3
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Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)


BindingDB Entry DOI: 10.7270/Q21V5D0D
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50029173
PNG
(1-(Biphenyl-4-yloxy)-3-isopropylamino-propan-2-ol ...)
Show SMILES CC(C)NCC(O)COc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C18H23NO2/c1-14(2)19-12-17(20)13-21-18-10-8-16(9-11-18)15-6-4-3-5-7-15/h3-11,14,17,19-20H,12-13H2,1-2H3
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Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)


BindingDB Entry DOI: 10.7270/Q21V5D0D
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50029158
PNG
(CHEMBL423520 | [3-(4-Butoxy-phenoxy)-2-methoxy-pro...)
Show SMILES CCCCOc1ccc(OCC(CNC(C)C)OC)cc1
Show InChI InChI=1S/C17H29NO3/c1-5-6-11-20-15-7-9-16(10-8-15)21-13-17(19-4)12-18-14(2)3/h7-10,14,17-18H,5-6,11-13H2,1-4H3
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Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)


BindingDB Entry DOI: 10.7270/Q21V5D0D
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM25764
PNG
(ALPRENOLOL,(+) | ALPRENOLOL,(-) | Alfeprol | Alphe...)
Show SMILES CC(C)NCC(O)COc1ccccc1CC=C
Show InChI InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3
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n/an/a 4.20E+3n/an/an/an/an/an/a



Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)


BindingDB Entry DOI: 10.7270/Q21V5D0D
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50008294
PNG
(2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)
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n/an/a 6.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase


J Med Chem 28: 1468-76 (1985)


BindingDB Entry DOI: 10.7270/Q2348JDZ
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50029167
PNG
(1-(2-Benzyl-phenoxy)-3-isopropylamino-propan-2-ol ...)
Show SMILES CC(C)NCC(O)COc1ccccc1Cc1ccccc1
Show InChI InChI=1S/C19H25NO2/c1-15(2)20-13-18(21)14-22-19-11-7-6-10-17(19)12-16-8-4-3-5-9-16/h3-11,15,18,20-21H,12-14H2,1-2H3
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n/an/a 8.80E+3n/an/an/an/an/an/a



Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)


BindingDB Entry DOI: 10.7270/Q21V5D0D
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50029160
PNG
(CHEMBL55300 | Disodium salt of 13-[-2,6,10-trimeth...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]-[#8]P([#8-])(=O)[#6](-[#8-])=O
Show InChI InChI=1S/C17H29O5P/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-22-23(20,21)17(18)19/h8,10,12H,5-7,9,11,13H2,1-4H3,(H,18,19)(H,20,21)/p-2/b15-10+,16-12+
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Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)


BindingDB Entry DOI: 10.7270/Q21V5D0D
More data for this
Ligand-Target Pair