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Compile Data Set for Download or QSAR

Found 206 hits with Last Name = 'chakraborti' and Initial = 'ak'   
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
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM85771
PNG
(6-(N-benzoylamino)purine, 2)
Show SMILES O=C(Nc1ncnc2nc[nH]c12)c1ccccc1
Show InChI InChI=1S/C12H9N5O/c18-12(8-4-2-1-3-5-8)17-11-9-10(14-6-13-9)15-7-16-11/h1-7H,(H2,13,14,15,16,17,18)
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0.0475n/a 450n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research



Assay Description
Inhibition assay of the xanthine oxidase reaction by various purine based inhibitors was measured in terms of the decrease in uric acid formation at ...


J Enzyme Inhib Med Chem 20: 317-24 (2005)


Article DOI: 10.1080/14756360500112326
BindingDB Entry DOI: 10.7270/Q2F76B3T
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50219407
PNG
(CHEMBL84350)
Show SMILES COc1ccc2C(Cc3c(Cl)cncc3Cl)=NN(Cc2c1OC1CCCC1)S(C)(=O)=O |c:16|
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n/an/a 2n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL




Bioorg Med Chem Lett 13: 2473-9 (2003)


BindingDB Entry DOI: 10.7270/Q24F1SXB
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50219407
PNG
(CHEMBL84350)
Show SMILES COc1ccc2C(Cc3c(Cl)cncc3Cl)=NN(Cc2c1OC1CCCC1)S(C)(=O)=O |c:16|
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n/an/a 2n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL




Bioorg Med Chem Lett 13: 2473-9 (2003)


BindingDB Entry DOI: 10.7270/Q24F1SXB
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50193591
PNG
(CHEMBL3949218)
Show SMILES COc1ccc(\C=C2/S\C(NC2=O)=N/Cc2ccccc2)cc1[N+]([O-])=O
Show InChI InChI=1S/C18H15N3O4S/c1-25-15-8-7-13(9-14(15)21(23)24)10-16-17(22)20-18(26-16)19-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20,22)/b16-10-
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n/an/a 2.10n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL


Assay Description
Inhibition of His-tagged full length human recombinant GSK-3beta expressed in Baculovirus using Ser/Thr9 peptide as substrate by Z' LYTE assay


Eur J Med Chem 121: 727-736 (2016)


Article DOI: 10.1016/j.ejmech.2016.04.075
BindingDB Entry DOI: 10.7270/Q2SJ1NK4
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218578
PNG
(CHEMBL79902)
Show SMILES COc1ccc2c(Cc3c(Cl)c[n+]([O-])cc3Cl)nnc(-c3nccs3)c2c1
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n/an/a 4n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL




Bioorg Med Chem Lett 13: 2473-9 (2003)


BindingDB Entry DOI: 10.7270/Q24F1SXB
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218578
PNG
(CHEMBL79902)
Show SMILES COc1ccc2c(Cc3c(Cl)c[n+]([O-])cc3Cl)nnc(-c3nccs3)c2c1
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n/an/a 4n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL




Bioorg Med Chem Lett 13: 2473-9 (2003)


BindingDB Entry DOI: 10.7270/Q24F1SXB
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM18372
PNG
((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...)
Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50160770
PNG
((E)-(3R,5R)-7-[4,5-Bis-(4-fluoro-phenyl)-2-isoprop...)
Show SMILES CC(C)c1nc(c(-c2ccc(F)cc2)n1\C=C\[C@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C25H26F2N2O4/c1-15(2)25-28-23(16-3-7-18(26)8-4-16)24(17-5-9-19(27)10-6-17)29(25)12-11-20(30)13-21(31)14-22(32)33/h3-12,15,20-21,30-31H,13-14H2,1-2H3,(H,32,33)/p-1/b12-11+/t20-,21+/m0/s1
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n/an/a 5.70n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM22164
PNG
((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O)-c1ccccc1 |r|
Show InChI InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50160782
PNG
((E)-(3S,5R)-7-[4,5-Bis-(4-fluoro-phenyl)-2-isoprop...)
Show SMILES CC(C)c1nc(c(-c2ccc(F)cc2)n1\C=C\[C@H](O)C[C@H](O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C25H26F2N2O4/c1-15(2)25-28-23(16-3-7-18(26)8-4-16)24(17-5-9-19(27)10-6-17)29(25)12-11-20(30)13-21(31)14-22(32)33/h3-12,15,20-21,30-31H,13-14H2,1-2H3,(H,32,33)/p-1/b12-11+/t20-,21-/m0/s1
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n/an/a 6.15n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50160769
PNG
((E)-(3R,5S)-7-[2,3-Bis-(4-fluoro-phenyl)-5-isoprop...)
Show SMILES CC(C)c1cc(c(-c2ccc(F)cc2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C26H27F2NO4/c1-16(2)24-15-23(17-3-7-19(27)8-4-17)26(18-5-9-20(28)10-6-18)29(24)12-11-21(30)13-22(31)14-25(32)33/h3-12,15-16,21-22,30-31H,13-14H2,1-2H3,(H,32,33)/p-1/b12-11+/t21-,22-/m1/s1
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n/an/a 6.98n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50042633
PNG
((E)-(3R,5S)-7-[5-(3,5-Diethyl-4-fluoro-phenyl)-4-(...)
Show SMILES CCc1cc(cc(CC)c1F)-c1c(nc(C(C)C)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C29H34F2N2O4/c1-5-18-13-21(14-19(6-2)26(18)31)28-27(20-7-9-22(30)10-8-20)32-29(17(3)4)33(28)12-11-23(34)15-24(35)16-25(36)37/h7-14,17,23-24,34-35H,5-6,15-16H2,1-4H3,(H,36,37)/p-1/b12-11+/t23-,24-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50160774
PNG
((E)-(3R,5S)-7-[2-(3-Chloro-phenyl)-3-(4-fluoro-phe...)
Show SMILES CC(C)c1cc(c(-c2cccc(Cl)c2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C26H27ClFNO4/c1-16(2)24-15-23(17-6-8-20(28)9-7-17)26(18-4-3-5-19(27)12-18)29(24)11-10-21(30)13-22(31)14-25(32)33/h3-12,15-16,21-22,30-31H,13-14H2,1-2H3,(H,32,33)/p-1/b11-10+/t21-,22-/m1/s1
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n/an/a 7.15n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50160792
PNG
((E)-(3R,5S)-7-[2-(3-Bromo-phenyl)-3-(4-fluoro-phen...)
Show SMILES CC(C)c1cc(c(-c2cccc(Br)c2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C26H27BrFNO4/c1-16(2)24-15-23(17-6-8-20(28)9-7-17)26(18-4-3-5-19(27)12-18)29(24)11-10-21(30)13-22(31)14-25(32)33/h3-12,15-16,21-22,30-31H,13-14H2,1-2H3,(H,32,33)/p-1/b11-10+/t21-,22-/m1/s1
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n/an/a 7.16n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50042638
PNG
((E)-(3R,5S)-7-[5-(3,5-Dimethyl-phenyl)-4-(4-fluoro...)
Show SMILES CC(C)c1nc(c(-c2cc(C)cc(C)c2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C27H31FN2O4/c1-16(2)27-29-25(19-5-7-21(28)8-6-19)26(20-12-17(3)11-18(4)13-20)30(27)10-9-22(31)14-23(32)15-24(33)34/h5-13,16,22-23,31-32H,14-15H2,1-4H3,(H,33,34)/p-1/b10-9+/t22-,23-/m1/s1
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n/an/a 7.25n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50042624
PNG
((E)-(3R,5S)-7-[5-(4-Fluoro-3,5-dimethyl-phenyl)-4-...)
Show SMILES CC(C)c1nc(c(-c2cc(C)c(F)c(C)c2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C27H30F2N2O4/c1-15(2)27-30-25(18-5-7-20(28)8-6-18)26(19-11-16(3)24(29)17(4)12-19)31(27)10-9-21(32)13-22(33)14-23(34)35/h5-12,15,21-22,32-33H,13-14H2,1-4H3,(H,34,35)/p-1/b10-9+/t21-,22-/m1/s1
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n/an/a 7.52n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50160788
PNG
((E)-(3R,5S)-7-[3-(4-Fluoro-phenyl)-5-isopropyl-2-p...)
Show SMILES CC(C)c1cc(c(-c2ccccc2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C26H28FNO4/c1-17(2)24-16-23(18-8-10-20(27)11-9-18)26(19-6-4-3-5-7-19)28(24)13-12-21(29)14-22(30)15-25(31)32/h3-13,16-17,21-22,29-30H,14-15H2,1-2H3,(H,31,32)/p-1/b13-12+/t21-,22-/m1/s1
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n/an/a 7.60n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50042603
PNG
((E)-(3R,5S)-7-[5-(3,5-Dichloro-phenyl)-4-(4-fluoro...)
Show SMILES CC(C)c1nc(c(-c2cc(Cl)cc(Cl)c2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C25H25Cl2FN2O4/c1-14(2)25-29-23(15-3-5-19(28)6-4-15)24(16-9-17(26)11-18(27)10-16)30(25)8-7-20(31)12-21(32)13-22(33)34/h3-11,14,20-21,31-32H,12-13H2,1-2H3,(H,33,34)/p-1/b8-7+/t20-,21-/m1/s1
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n/an/a 7.66n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50042628
PNG
((E)-(3R,5S)-7-[4,5-Bis-(4-fluoro-phenyl)-2-trifluo...)
Show SMILES O[C@H](C[C@H](O)\C=C\n1c(nc(c1-c1ccc(F)cc1)-c1ccc(F)cc1)C(F)(F)F)CC([O-])=O
Show InChI InChI=1S/C23H19F5N2O4/c24-15-5-1-13(2-6-15)20-21(14-3-7-16(25)8-4-14)30(22(29-20)23(26,27)28)10-9-17(31)11-18(32)12-19(33)34/h1-10,17-18,31-32H,11-12H2,(H,33,34)/p-1/b10-9+/t17-,18-/m1/s1
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n/an/a 7.89n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50042634
PNG
((E)-(3R,5S)-7-[2-Dimethylamino-4,5-bis-(4-fluoro-p...)
Show SMILES CN(C)c1nc(c(-c2ccc(F)cc2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C24H25F2N3O4/c1-28(2)24-27-22(15-3-7-17(25)8-4-15)23(16-5-9-18(26)10-6-16)29(24)12-11-19(30)13-20(31)14-21(32)33/h3-12,19-20,30-31H,13-14H2,1-2H3,(H,32,33)/p-1/b12-11+/t19-,20-/m1/s1
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n/an/a 8.04n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50042643
PNG
((E)-(3R,5S)-7-[5-(3-Chloro-phenyl)-4-(4-fluoro-phe...)
Show SMILES CC(C)c1nc(c(-c2cccc(Cl)c2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C25H26ClFN2O4/c1-15(2)25-28-23(16-6-8-19(27)9-7-16)24(17-4-3-5-18(26)12-17)29(25)11-10-20(30)13-21(31)14-22(32)33/h3-12,15,20-21,30-31H,13-14H2,1-2H3,(H,32,33)/p-1/b11-10+/t20-,21-/m1/s1
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n/an/a 8.10n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50042616
PNG
((E)-(3R,5S)-7-[2-tert-Butyl-4,5-bis-(4-fluoro-phen...)
Show SMILES CC(C)(C)c1nc(c(-c2ccc(F)cc2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C26H28F2N2O4/c1-26(2,3)25-29-23(16-4-8-18(27)9-5-16)24(17-6-10-19(28)11-7-17)30(25)13-12-20(31)14-21(32)15-22(33)34/h4-13,20-21,31-32H,14-15H2,1-3H3,(H,33,34)/p-1/b13-12+/t20-,21-/m1/s1
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n/an/a 8.15n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50160771
PNG
((E)-(3R,5S)-7-[2-(4-Fluoro-phenyl)-5-isopropyl-3-p...)
Show SMILES CC(C)c1cc(c(-c2ccc(F)cc2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccncc1
Show InChI InChI=1S/C25H27FN2O4/c1-16(2)23-15-22(17-7-10-27-11-8-17)25(18-3-5-19(26)6-4-18)28(23)12-9-20(29)13-21(30)14-24(31)32/h3-12,15-16,20-21,29-30H,13-14H2,1-2H3,(H,31,32)/p-1/b12-9+/t20-,21-/m1/s1
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n/an/a 8.30n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50160796
PNG
((E)-(3R,5S)-7-[5-(4-Fluoro-2-methyl-phenyl)-4-(4-f...)
Show SMILES CC(C)c1nc(c(-c2ccc(F)cc2C)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1 |wU:21.23,wD:18.20,(3.93,.75,;3.62,-.75,;4.77,-1.78,;2.15,-1.24,;1.69,-2.71,;.15,-2.71,;-.34,-1.26,;-1.8,-.78,;-2.12,.72,;-3.59,1.21,;-4.73,.16,;-6.2,.65,;-4.4,-1.34,;-2.92,-1.82,;-2.61,-3.32,;.89,-.36,;.89,1.18,;2.24,1.95,;2.24,3.49,;3.55,4.27,;.89,4.26,;.89,5.8,;-.44,6.58,;2.24,6.58,;3.55,5.81,;4.88,6.58,;3.55,7.34,;-.75,-3.97,;-2.28,-3.81,;-3.17,-5.06,;-2.54,-6.47,;-3.45,-7.71,;-1.02,-6.61,;-.12,-5.37,)|
Show InChI InChI=1S/C26H28F2N2O4/c1-15(2)26-29-24(17-4-6-18(27)7-5-17)25(22-9-8-19(28)12-16(22)3)30(26)11-10-20(31)13-21(32)14-23(33)34/h4-12,15,20-21,31-32H,13-14H2,1-3H3,(H,33,34)/p-1/b11-10+/t20-,21-/m1/s1
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n/an/a 8.40n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50042622
PNG
((E)-(3R,5S)-7-[5-(4-Fluoro-phenyl)-2-isopropyl-4-(...)
Show SMILES CNc1cccc(c1)-c1nc(C(C)C)n(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1
Show InChI InChI=1S/C26H30FN3O4/c1-16(2)26-29-24(18-5-4-6-20(13-18)28-3)25(17-7-9-19(27)10-8-17)30(26)12-11-21(31)14-22(32)15-23(33)34/h4-13,16,21-22,28,31-32H,14-15H2,1-3H3,(H,33,34)/p-1/b12-11+/t21-,22-/m1/s1
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n/an/a 8.52n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50160769
PNG
((E)-(3R,5S)-7-[2,3-Bis-(4-fluoro-phenyl)-5-isoprop...)
Show SMILES CC(C)c1cc(c(-c2ccc(F)cc2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C26H27F2NO4/c1-16(2)24-15-23(17-3-7-19(27)8-4-17)26(18-5-9-20(28)10-6-18)29(24)12-11-21(30)13-22(31)14-25(32)33/h3-12,15-16,21-22,30-31H,13-14H2,1-2H3,(H,32,33)/p-1/b12-11+/t21-,22-/m1/s1
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n/an/a 8.70n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50042615
PNG
((E)-(3R,5S)-7-[4-(4-Chloro-3,5-dimethyl-phenyl)-5-...)
Show SMILES CC(C)c1nc(c(-c2ccc(F)cc2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1cc(C)c(Cl)c(C)c1
Show InChI InChI=1S/C27H30ClFN2O4/c1-15(2)27-30-25(19-11-16(3)24(28)17(4)12-19)26(18-5-7-20(29)8-6-18)31(27)10-9-21(32)13-22(33)14-23(34)35/h5-12,15,21-22,32-33H,13-14H2,1-4H3,(H,34,35)/p-1/b10-9+/t21-,22-/m1/s1
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n/an/a 8.70n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50160787
PNG
((E)-(3R,5S)-7-[2-(4-Fluoro-phenyl)-5-isopropyl-3-p...)
Show SMILES CC(C)c1cc(c(-c2ccc(F)cc2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccn1
Show InChI InChI=1S/C25H27FN2O4/c1-16(2)23-15-21(22-5-3-4-11-27-22)25(17-6-8-18(26)9-7-17)28(23)12-10-19(29)13-20(30)14-24(31)32/h3-12,15-16,19-20,29-30H,13-14H2,1-2H3,(H,31,32)/p-1/b12-10+/t19-,20-/m1/s1
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n/an/a 8.70n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50160784
PNG
((E)-(3R,5S)-7-[2-(4-Fluoro-phenyl)-5-isopropyl-3-p...)
Show SMILES CC(C)c1cc(c(-c2ccc(F)cc2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1
Show InChI InChI=1S/C26H28FNO4/c1-17(2)24-16-23(18-6-4-3-5-7-18)26(19-8-10-20(27)11-9-19)28(24)13-12-21(29)14-22(30)15-25(31)32/h3-13,16-17,21-22,29-30H,14-15H2,1-2H3,(H,31,32)/p-1/b13-12+/t21-,22-/m1/s1
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n/an/a 8.70n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50042620
PNG
((E)-(3R,5S)-7-[5-(4-Fluoro-phenyl)-2-isopropyl-4-(...)
Show SMILES CC(C)c1nc(c(-c2ccc(F)cc2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1cccc(c1)S(C)(=O)=O
Show InChI InChI=1S/C26H29FN2O6S/c1-16(2)26-28-24(18-5-4-6-22(13-18)36(3,34)35)25(17-7-9-19(27)10-8-17)29(26)12-11-20(30)14-21(31)15-23(32)33/h4-13,16,20-21,30-31H,14-15H2,1-3H3,(H,32,33)/p-1/b12-11+/t20-,21-/m1/s1
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n/an/a 8.70n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50160786
PNG
((E)-(3R,5S)-7-[3-(3-Chloro-phenyl)-2-(4-fluoro-phe...)
Show SMILES CC(C)c1cc(c(-c2ccc(F)cc2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1cccc(Cl)c1
Show InChI InChI=1S/C26H27ClFNO4/c1-16(2)24-15-23(18-4-3-5-19(27)12-18)26(17-6-8-20(28)9-7-17)29(24)11-10-21(30)13-22(31)14-25(32)33/h3-12,15-16,21-22,30-31H,13-14H2,1-2H3,(H,32,33)/p-1/b11-10+/t21-,22-/m1/s1
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n/an/a 8.70n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50042607
PNG
((E)-(3R,5S)-7-[4,5-Bis-(4-fluoro-phenyl)-2-isoprop...)
Show SMILES CC(C)c1nc(c(-c2ccc(F)cc2)n1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)-c1ccc(F)cc1
Show InChI InChI=1S/C25H26F2N2O4/c1-15(2)25-28-23(16-3-7-18(26)8-4-16)24(17-5-9-19(27)10-6-17)29(25)12-11-20(30)13-21(31)14-22(32)33/h3-12,15,20-21,30-31H,13-14H2,1-2H3,(H,32,33)/b12-11+/t20-,21-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50042631
PNG
((E)-(3R,5S)-7-[5-(4-Fluoro-phenyl)-2-isopropyl-4-p...)
Show SMILES CC(C)c1nc(c(-c2ccc(F)cc2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1cccnc1
Show InChI InChI=1S/C24H26FN3O4/c1-15(2)24-27-22(17-4-3-10-26-14-17)23(16-5-7-18(25)8-6-16)28(24)11-9-19(29)12-20(30)13-21(31)32/h3-11,14-15,19-20,29-30H,12-13H2,1-2H3,(H,31,32)/p-1/b11-9+/t19-,20-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50042625
PNG
((E)-(3R,5S)-7-[2,4-Bis-(4-fluoro-phenyl)-5-isoprop...)
Show SMILES CC(C)c1c(nc(-c2ccc(F)cc2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C25H26F2N2O4/c1-15(2)24-23(16-3-7-18(26)8-4-16)28-25(17-5-9-19(27)10-6-17)29(24)12-11-20(30)13-21(31)14-22(32)33/h3-12,15,20-21,30-31H,13-14H2,1-2H3,(H,32,33)/p-1/b12-11+/t20-,21-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50160767
PNG
((E)-(3R,5S)-7-[3-(3-Bromo-phenyl)-2-(4-fluoro-phen...)
Show SMILES CC(C)c1cc(c(-c2ccc(F)cc2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1cccc(Br)c1
Show InChI InChI=1S/C26H27BrFNO4/c1-16(2)24-15-23(18-4-3-5-19(27)12-18)26(17-6-8-20(28)9-7-17)29(24)11-10-21(30)13-22(31)14-25(32)33/h3-12,15-16,21-22,30-31H,13-14H2,1-2H3,(H,32,33)/p-1/b11-10+/t21-,22-/m1/s1
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n/an/a 9.30n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50160795
PNG
((E)-(3R,5S)-7-[3-Bromo-4,5-bis-(4-fluoro-phenyl)-2...)
Show SMILES CC(C)c1c(Br)c(c(-c2ccc(F)cc2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C26H26BrF2NO4/c1-15(2)25-24(27)23(16-3-7-18(28)8-4-16)26(17-5-9-19(29)10-6-17)30(25)12-11-20(31)13-21(32)14-22(33)34/h3-12,15,20-21,31-32H,13-14H2,1-2H3,(H,33,34)/p-1/b12-11+/t20-,21-/m1/s1
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n/an/a 9.52n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM18376
PNG
((3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)...)
Show SMILES COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)c1-c1ccc(F)cc1)C(C)C |r|
Show InChI InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218267
PNG
(CHEMBL74404)
Show SMILES COc1ccc2c(Cc3c(Cl)cncc3Cl)nncc2c1C#CCCCc1ccccc1
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n/an/a 10n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL




Bioorg Med Chem Lett 13: 2473-9 (2003)


BindingDB Entry DOI: 10.7270/Q24F1SXB
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218267
PNG
(CHEMBL74404)
Show SMILES COc1ccc2c(Cc3c(Cl)cncc3Cl)nncc2c1C#CCCCc1ccccc1
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n/an/a 10n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL




Bioorg Med Chem Lett 13: 2473-9 (2003)


BindingDB Entry DOI: 10.7270/Q24F1SXB
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 |r,c:14,t:12|
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50219418
PNG
(CHEMBL450274)
Show SMILES COc1ccc2C(Cc3c(Cl)cncc3Cl)=NN(Cc2c1)C(=O)Cc1ccccc1 |c:16|
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n/an/a 12n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL




Bioorg Med Chem Lett 13: 2473-9 (2003)


BindingDB Entry DOI: 10.7270/Q24F1SXB
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50219418
PNG
(CHEMBL450274)
Show SMILES COc1ccc2C(Cc3c(Cl)cncc3Cl)=NN(Cc2c1)C(=O)Cc1ccccc1 |c:16|
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n/an/a 12n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL




Bioorg Med Chem Lett 13: 2473-9 (2003)


BindingDB Entry DOI: 10.7270/Q24F1SXB
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218586
PNG
(CHEMBL79471)
Show SMILES COc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(-c3nccs3)c2c1
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n/an/a 14n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL




Bioorg Med Chem Lett 13: 2473-9 (2003)


BindingDB Entry DOI: 10.7270/Q24F1SXB
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218586
PNG
(CHEMBL79471)
Show SMILES COc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(-c3nccs3)c2c1
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n/an/a 14n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL




Bioorg Med Chem Lett 13: 2473-9 (2003)


BindingDB Entry DOI: 10.7270/Q24F1SXB
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218268
PNG
(CHEMBL309341)
Show SMILES COc1ccc2c(Cc3c(Cl)cncc3Cl)nncc2c1\C=C\CCCc1ccccc1
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n/an/a 19n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL




Bioorg Med Chem Lett 13: 2473-9 (2003)


BindingDB Entry DOI: 10.7270/Q24F1SXB
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218268
PNG
(CHEMBL309341)
Show SMILES COc1ccc2c(Cc3c(Cl)cncc3Cl)nncc2c1\C=C\CCCc1ccccc1
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n/an/a 19n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL




Bioorg Med Chem Lett 13: 2473-9 (2003)


BindingDB Entry DOI: 10.7270/Q24F1SXB
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50219414
PNG
(CHEMBL79661)
Show SMILES COc1ccc2C(Cc3c(Cl)cncc3Cl)=NN(Cc2c1)S(C)(=O)=O |c:16|
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n/an/a 21n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL




Bioorg Med Chem Lett 13: 2473-9 (2003)


BindingDB Entry DOI: 10.7270/Q24F1SXB
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50219414
PNG
(CHEMBL79661)
Show SMILES COc1ccc2C(Cc3c(Cl)cncc3Cl)=NN(Cc2c1)S(C)(=O)=O |c:16|
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n/an/a 21n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL




Bioorg Med Chem Lett 13: 2473-9 (2003)


BindingDB Entry DOI: 10.7270/Q24F1SXB
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50011036
PNG
((S)-((1S,7S,8S,8aR)-8-(2-((2R,4R)-4-hydroxy-6-oxo-...)
Show SMILES CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 |r,c:12,t:10|
Show InChI InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase


Bioorg Med Chem Lett 15: 1027-32 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.042
BindingDB Entry DOI: 10.7270/Q2TB17N9
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50193589
PNG
(CHEMBL3940448)
Show SMILES [O-][N+](=O)c1cc(\C=C2/S\C(NC2=O)=N/Cc2ccccc2)ccc1Cl
Show InChI InChI=1S/C17H12ClN3O3S/c18-13-7-6-12(8-14(13)21(23)24)9-15-16(22)20-17(25-15)19-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20,22)/b15-9-
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n/an/a 24n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL


Assay Description
Inhibition of His-tagged full length human recombinant GSK-3beta expressed in Baculovirus using Ser/Thr9 peptide as substrate by Z' LYTE assay


Eur J Med Chem 121: 727-736 (2016)


Article DOI: 10.1016/j.ejmech.2016.04.075
BindingDB Entry DOI: 10.7270/Q2SJ1NK4
More data for this
Ligand-Target Pair
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