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PubMed code 21396815

Compile data set for download or QSAR
Found 20 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


(Homo sapiens (Human))		BDBM50339917
PNG
(1-(2-((1R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-i...)
Show SMILES COc1cccc([C@@H]2CN(CC(=O)N3CCC(CC3)C(O)=O)C(=O)[C@H](CC(C)C)c3ccc(Cl)cc23)c1OC |r|
Show InChI InChI=1S/C30H37ClN2O6/c1-18(2)14-24-21-9-8-20(31)15-23(21)25(22-6-5-7-26(38-3)28(22)39-4)16-33(29(24)35)17-27(34)32-12-10-19(11-13-32)30(36)37/h5-9,15,18-19,24-25H,10-14,16-17H2,1-4H3,(H,36,37)/t24-,25+/m1/s1
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n/an/a 220n/an/an/an/an/an/a



Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting

Bioorg Med Chem Lett 21: 2554-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.004
BindingDB Entry DOI: 10.7270/Q22Z15VJ
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))		BDBM50339916
PNG
(CHEMBL1761660 | trans-rac-7-chloro-1-isobutyl-5-(2...)
Show SMILES COc1ccccc1[C@H]1CN(CC(=O)N2CCCCC2)C(=O)[C@H](CC(C)C)c2ccc(Cl)cc12 |r|
Show InChI InChI=1S/C28H35ClN2O3/c1-19(2)15-24-21-12-11-20(29)16-23(21)25(22-9-5-6-10-26(22)34-3)17-31(28(24)33)18-27(32)30-13-7-4-8-14-30/h5-6,9-12,16,19,24-25H,4,7-8,13-15,17-18H2,1-3H3/t24-,25-/m1/s1
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n/an/a 370n/an/an/an/an/an/a



Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting

Bioorg Med Chem Lett 21: 2554-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.004
BindingDB Entry DOI: 10.7270/Q22Z15VJ
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))		BDBM50339918
PNG
(CHEMBL1761662 | trans-rac-1-(2-(7-chloro-5-(2,3-di...)
Show SMILES COc1cccc([C@H]2CN(CC(=O)N3CCC(CC3)C(O)=O)C(=O)[C@H](CC(C)C)c3ccc(Cl)cc23)c1OC |r|
Show InChI InChI=1S/C30H37ClN2O6/c1-18(2)14-24-21-9-8-20(31)15-23(21)25(22-6-5-7-26(38-3)28(22)39-4)16-33(29(24)35)17-27(34)32-12-10-19(11-13-32)30(36)37/h5-9,15,18-19,24-25H,10-14,16-17H2,1-4H3,(H,36,37)/t24-,25-/m1/s1
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Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting

Bioorg Med Chem Lett 21: 2554-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.004
BindingDB Entry DOI: 10.7270/Q22Z15VJ
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))		BDBM50339919
PNG
(CHEMBL1761661 | trans-rac-1-(2-(7-chloro-1-isobuty...)
Show SMILES COc1ccccc1[C@H]1CN(CC(=O)N2CCC(CC2)C(O)=O)C(=O)[C@H](CC(C)C)c2ccc(Cl)cc12 |r|
Show InChI InChI=1S/C29H35ClN2O5/c1-18(2)14-24-21-9-8-20(30)15-23(21)25(22-6-4-5-7-26(22)37-3)16-32(28(24)34)17-27(33)31-12-10-19(11-13-31)29(35)36/h4-9,15,18-19,24-25H,10-14,16-17H2,1-3H3,(H,35,36)/t24-,25-/m1/s1
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Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting

Bioorg Med Chem Lett 21: 2554-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.004
BindingDB Entry DOI: 10.7270/Q22Z15VJ
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))		BDBM50339920
PNG
(CHEMBL1761659 | trans-rac-1-(2-(7-chloro-5-(2-chlo...)
Show SMILES CC(C)C[C@@H]1c2ccc(Cl)cc2[C@H](CN(CC(=O)N2CCC(CC2)C(O)=O)C1=O)c1ccccc1Cl |r|
Show InChI InChI=1S/C28H32Cl2N2O4/c1-17(2)13-23-20-8-7-19(29)14-22(20)24(21-5-3-4-6-25(21)30)15-32(27(23)34)16-26(33)31-11-9-18(10-12-31)28(35)36/h3-8,14,17-18,23-24H,9-13,15-16H2,1-2H3,(H,35,36)/t23-,24-/m1/s1
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n/an/a 930n/an/an/an/an/an/a



Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting

Bioorg Med Chem Lett 21: 2554-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.004
BindingDB Entry DOI: 10.7270/Q22Z15VJ
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))		BDBM50339921
PNG
(CHEMBL1761656 | trans-rac-2-(7-chloro-5-(2,3-dimet...)
Show SMILES COc1cccc([C@H]2CN(CC(O)=O)C(=O)[C@H](CC(C)C)c3ccc(Cl)cc23)c1OC |r|
Show InChI InChI=1S/C24H28ClNO5/c1-14(2)10-19-16-9-8-15(25)11-18(16)20(12-26(24(19)29)13-22(27)28)17-6-5-7-21(30-3)23(17)31-4/h5-9,11,14,19-20H,10,12-13H2,1-4H3,(H,27,28)/t19-,20-/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting

Bioorg Med Chem Lett 21: 2554-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.004
BindingDB Entry DOI: 10.7270/Q22Z15VJ
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))		BDBM50339922
PNG
(CHEMBL1761658 | trans-rac-2-(1-(2-(7-chloro-5-(2-c...)
Show SMILES CC(C)C[C@@H]1c2ccc(Cl)cc2[C@H](CN(CC(=O)N2CCC(CC(O)=O)CC2)C1=O)c1ccccc1Cl |r|
Show InChI InChI=1S/C29H34Cl2N2O4/c1-18(2)13-24-21-8-7-20(30)15-23(21)25(22-5-3-4-6-26(22)31)16-33(29(24)37)17-27(34)32-11-9-19(10-12-32)14-28(35)36/h3-8,15,18-19,24-25H,9-14,16-17H2,1-2H3,(H,35,36)/t24-,25-/m1/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting

Bioorg Med Chem Lett 21: 2554-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.004
BindingDB Entry DOI: 10.7270/Q22Z15VJ
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))		BDBM50339923
PNG
(CHEMBL1761655 | trans-rac-2-(5-(2-methoxyphenyl)-7...)
Show SMILES COc1ccccc1[C@H]1CN(CC(O)=O)C(=O)[C@H](CC(C)C)c2ccc(Cl)cc12 |r|
Show InChI InChI=1S/C23H26ClNO4/c1-14(2)10-19-16-9-8-15(24)11-18(16)20(12-25(23(19)28)13-22(26)27)17-6-4-5-7-21(17)29-3/h4-9,11,14,19-20H,10,12-13H2,1-3H3,(H,26,27)/t19-,20-/m1/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting

Bioorg Med Chem Lett 21: 2554-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.004
BindingDB Entry DOI: 10.7270/Q22Z15VJ
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))		BDBM50339924
PNG
(CHEMBL1761654 | trans-rac-2-(5-(2-bromophenyl)-7-c...)
Show SMILES CC(C)C[C@@H]1c2ccc(Cl)cc2[C@H](CN(CC(O)=O)C1=O)c1ccccc1Br |r|
Show InChI InChI=1S/C22H23BrClNO3/c1-13(2)9-18-15-8-7-14(24)10-17(15)19(16-5-3-4-6-20(16)23)11-25(22(18)28)12-21(26)27/h3-8,10,13,18-19H,9,11-12H2,1-2H3,(H,26,27)/t18-,19-/m1/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting

Bioorg Med Chem Lett 21: 2554-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.004
BindingDB Entry DOI: 10.7270/Q22Z15VJ
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))		BDBM50339925
PNG
(CHEMBL1761657 | trans-rac-6-(2-(7-chloro-5-(2-chlo...)
Show SMILES CC(C)C[C@@H]1c2ccc(Cl)cc2[C@H](CN(CC(=O)NCCCCCC(O)=O)C1=O)c1ccccc1Cl |r|
Show InChI InChI=1S/C28H34Cl2N2O4/c1-18(2)14-23-20-12-11-19(29)15-22(20)24(21-8-5-6-9-25(21)30)16-32(28(23)36)17-26(33)31-13-7-3-4-10-27(34)35/h5-6,8-9,11-12,15,18,23-24H,3-4,7,10,13-14,16-17H2,1-2H3,(H,31,33)(H,34,35)/t23-,24-/m1/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting

Bioorg Med Chem Lett 21: 2554-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.004
BindingDB Entry DOI: 10.7270/Q22Z15VJ
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))		BDBM50339926
PNG
(CHEMBL1761645 | trans-rac-2-(7-chloro-5-(2-chlorop...)
Show SMILES CC(C)C[C@@H]1c2ccc(Cl)cc2[C@H](CN(CC(O)=O)C1=O)c1ccccc1Cl |r|
Show InChI InChI=1S/C22H23Cl2NO3/c1-13(2)9-18-15-8-7-14(23)10-17(15)19(16-5-3-4-6-20(16)24)11-25(22(18)28)12-21(26)27/h3-8,10,13,18-19H,9,11-12H2,1-2H3,(H,26,27)/t18-,19-/m1/s1
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n/an/a 3.30E+3n/an/an/an/an/an/a



Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting

Bioorg Med Chem Lett 21: 2554-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.004
BindingDB Entry DOI: 10.7270/Q22Z15VJ
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))		BDBM50339927
PNG
(CHEMBL1761650 | trans-rac-2-(7-chloro-5-(2-chlorop...)
Show SMILES CC(=C)C[C@@H]1c2ccc(Cl)cc2[C@H](CN(CC(O)=O)C1=O)c1ccccc1Cl |r|
Show InChI InChI=1S/C22H21Cl2NO3/c1-13(2)9-18-15-8-7-14(23)10-17(15)19(16-5-3-4-6-20(16)24)11-25(22(18)28)12-21(26)27/h3-8,10,18-19H,1,9,11-12H2,2H3,(H,26,27)/t18-,19-/m1/s1
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n/an/a 5.50E+3n/an/an/an/an/an/a



Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting

Bioorg Med Chem Lett 21: 2554-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.004
BindingDB Entry DOI: 10.7270/Q22Z15VJ
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))		BDBM50339928
PNG
(CHEMBL1761653 | trans-rac-2-(7-chloro-1-isobutyl-2...)
Show SMILES CC(C)C[C@@H]1c2ccc(Cl)cc2[C@H](CN(CC(O)=O)C1=O)c1ccccc1 |r|
Show InChI InChI=1S/C22H24ClNO3/c1-14(2)10-19-17-9-8-16(23)11-18(17)20(15-6-4-3-5-7-15)12-24(22(19)27)13-21(25)26/h3-9,11,14,19-20H,10,12-13H2,1-2H3,(H,25,26)/t19-,20-/m1/s1
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n/an/a 1.53E+4n/an/an/an/an/an/a



Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting

Bioorg Med Chem Lett 21: 2554-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.004
BindingDB Entry DOI: 10.7270/Q22Z15VJ
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))		BDBM50339913
PNG
(CHEMBL1761646 | trans-rac-ethyl 2-(7-chloro-5-(2-c...)
Show SMILES CCOC(=O)CN1C[C@H](c2ccccc2Cl)c2cc(Cl)ccc2[C@@H](CC(C)C)C1=O |r|
Show InChI InChI=1S/C24H27Cl2NO3/c1-4-30-23(28)14-27-13-21(18-7-5-6-8-22(18)26)19-12-16(25)9-10-17(19)20(24(27)29)11-15(2)3/h5-10,12,15,20-21H,4,11,13-14H2,1-3H3/t20-,21-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting

Bioorg Med Chem Lett 21: 2554-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.004
BindingDB Entry DOI: 10.7270/Q22Z15VJ
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))		BDBM50339911
PNG
(CHEMBL1761652 | trans-rac-2-(1-benzyl-7-chloro-5-(...)
Show SMILES OC(=O)CN1C[C@H](c2ccccc2Cl)c2cc(Cl)ccc2[C@@H](Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C25H21Cl2NO3/c26-17-10-11-18-20(13-17)22(19-8-4-5-9-23(19)27)14-28(15-24(29)30)25(31)21(18)12-16-6-2-1-3-7-16/h1-11,13,21-22H,12,14-15H2,(H,29,30)/t21-,22-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting

Bioorg Med Chem Lett 21: 2554-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.004
BindingDB Entry DOI: 10.7270/Q22Z15VJ
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))		BDBM50339915
PNG
(CHEMBL1761648 | trans-rac-2-(5-(2-chlorophenyl)-7-...)
Show SMILES CC(C)C[C@@H]1c2ccc(F)cc2[C@H](CN(CC(O)=O)C1=O)c1ccccc1Cl |r|
Show InChI InChI=1S/C22H23ClFNO3/c1-13(2)9-18-15-8-7-14(24)10-17(15)19(16-5-3-4-6-20(16)23)11-25(22(18)28)12-21(26)27/h3-8,10,13,18-19H,9,11-12H2,1-2H3,(H,26,27)/t18-,19-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting

Bioorg Med Chem Lett 21: 2554-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.004
BindingDB Entry DOI: 10.7270/Q22Z15VJ
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))		BDBM50339914
PNG
(CHEMBL1761647 | trans-rac-2-(5-(2-chlorophenyl)-1-...)
Show SMILES CC(C)C[C@@H]1c2ccc(C)cc2[C@H](CN(CC(O)=O)C1=O)c1ccccc1Cl |r|
Show InChI InChI=1S/C23H26ClNO3/c1-14(2)10-19-16-9-8-15(3)11-18(16)20(17-6-4-5-7-21(17)24)12-25(23(19)28)13-22(26)27/h4-9,11,14,19-20H,10,12-13H2,1-3H3,(H,26,27)/t19-,20-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting

Bioorg Med Chem Lett 21: 2554-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.004
BindingDB Entry DOI: 10.7270/Q22Z15VJ
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))		BDBM50339912
PNG
(1-(2-((1S,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-i...)
Show SMILES COc1cccc([C@H]2CN(CC(=O)N3CCC(CC3)C(O)=O)C(=O)[C@@H](CC(C)C)c3ccc(Cl)cc23)c1OC |r|
Show InChI InChI=1S/C30H37ClN2O6/c1-18(2)14-24-21-9-8-20(31)15-23(21)25(22-6-5-7-26(38-3)28(22)39-4)16-33(29(24)35)17-27(34)32-12-10-19(11-13-32)30(36)37/h5-9,15,18-19,24-25H,10-14,16-17H2,1-4H3,(H,36,37)/t24-,25+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting

Bioorg Med Chem Lett 21: 2554-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.004
BindingDB Entry DOI: 10.7270/Q22Z15VJ
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))		BDBM50339909
PNG
(CHEMBL1761649 | trans-rac-2-(5-(2-chlorophenyl)-1-...)
Show SMILES CC(C)C[C@@H]1c2ccccc2[C@H](CN(CC(O)=O)C1=O)c1ccccc1Cl |r|
Show InChI InChI=1S/C22H24ClNO3/c1-14(2)11-18-15-7-3-4-8-16(15)19(17-9-5-6-10-20(17)23)12-24(22(18)27)13-21(25)26/h3-10,14,18-19H,11-13H2,1-2H3,(H,25,26)/t18-,19+/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting

Bioorg Med Chem Lett 21: 2554-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.004
BindingDB Entry DOI: 10.7270/Q22Z15VJ
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))		BDBM50339910
PNG
(CHEMBL1761651 | trans-rac-2-(7-chloro-5-(2-chlorop...)
Show SMILES CC(C)(O)C[C@@H]1c2ccc(Cl)cc2[C@H](CN(CC(O)=O)C1=O)c1ccccc1Cl |r|
Show InChI InChI=1S/C22H23Cl2NO4/c1-22(2,29)10-17-14-8-7-13(23)9-16(14)18(15-5-3-4-6-19(15)24)11-25(21(17)28)12-20(26)27/h3-9,17-18,29H,10-12H2,1-2H3,(H,26,27)/t17-,18-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Bayer Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase assessed as conversion of [3H]farnesyl phosphate to [3H]squalene after 10 mins by scintillation counting

Bioorg Med Chem Lett 21: 2554-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.004
BindingDB Entry DOI: 10.7270/Q22Z15VJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%