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Compile Data Set for Download or QSAR

Found 48 hits with Last Name = 'nouwens' and Initial = 'a'   
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
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM19264
PNG
((4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dih...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O
Show InChI InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
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n/an/a 110n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH2 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inosine-5'-monophosphate dehydrogenase


(Cryptococcus neoformans var. neoformans serotype D...)
BDBM19264
PNG
((4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dih...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O
Show InChI InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
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n/an/a 120n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptococcus neoformans His-tagged IMPDH expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inosine-5'-monophosphate dehydrogenase


(Cryptococcus neoformans var. neoformans serotype D...)
BDBM50467860
PNG
(CHEMBL4277486)
Show SMILES COc1cccc(c1)-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:14|
Show InChI InChI=1S/C17H12N2O4S2/c1-22-12-6-4-5-11(9-12)16-18-19-17(23-16)24-14-10-25(20,21)15-8-3-2-7-13(14)15/h2-10H,1H3
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n/an/a 150n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptococcus neoformans His-tagged IMPDH expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase


(Cryptococcus neoformans var. neoformans serotype D...)
BDBM50467866
PNG
(CHEMBL4289187)
Show SMILES CC(=O)Nc1ccc(cc1)-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:16|
Show InChI InChI=1S/C18H13N3O4S2/c1-11(22)19-13-8-6-12(7-9-13)17-20-21-18(25-17)26-15-10-27(23,24)16-5-3-2-4-14(15)16/h2-10H,1H3,(H,19,22)
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The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptococcus neoformans His-tagged IMPDH expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase


(Cryptococcus neoformans var. neoformans serotype D...)
BDBM50467871
PNG
(CHEMBL4288538)
Show SMILES Clc1ccccc1-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:13|
Show InChI InChI=1S/C16H9ClN2O3S2/c17-12-7-3-1-5-10(12)15-18-19-16(22-15)23-13-9-24(20,21)14-8-4-2-6-11(13)14/h1-9H
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n/an/a 230n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptococcus neoformans His-tagged IMPDH expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM19264
PNG
((4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dih...)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O
Show InChI InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
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n/an/a 260n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH1 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase


(Cryptococcus neoformans var. neoformans serotype D...)
BDBM50467864
PNG
(CHEMBL4277233)
Show SMILES COC(=O)c1ccc(cc1)-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:16|
Show InChI InChI=1S/C18H12N2O5S2/c1-24-17(21)12-8-6-11(7-9-12)16-19-20-18(25-16)26-14-10-27(22,23)15-5-3-2-4-13(14)15/h2-10H,1H3
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The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptococcus neoformans His-tagged IMPDH expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase


(Cryptococcus neoformans var. neoformans serotype D...)
BDBM31072
PNG
(2-[(1,1-dioxido-1-benzothien-3-yl)thio]-5-phenyl-1...)
Show SMILES O=S1(=O)C=C(Sc2nnc(o2)-c2ccccc2)c2ccccc12 |t:3|
Show InChI InChI=1S/C16H10N2O3S2/c19-23(20)10-13(12-8-4-5-9-14(12)23)22-16-18-17-15(21-16)11-6-2-1-3-7-11/h1-10H
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The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptococcus neoformans His-tagged IMPDH expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase


(Cryptococcus neoformans var. neoformans serotype D...)
BDBM50467859
PNG
(CHEMBL4280641)
Show SMILES Clc1cccc(c1)-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:13|
Show InChI InChI=1S/C16H9ClN2O3S2/c17-11-5-3-4-10(8-11)15-18-19-16(22-15)23-13-9-24(20,21)14-7-2-1-6-12(13)14/h1-9H
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n/an/a 400n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptococcus neoformans His-tagged IMPDH expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase


(Cryptococcus neoformans var. neoformans serotype D...)
BDBM50467870
PNG
(CHEMBL4176498)
Show SMILES Cc1ccc(cc1)-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:13|
Show InChI InChI=1S/C17H12N2O3S2/c1-11-6-8-12(9-7-11)16-18-19-17(22-16)23-14-10-24(20,21)15-5-3-2-4-13(14)15/h2-10H,1H3
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n/an/a 410n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptococcus neoformans His-tagged IMPDH expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase


(Cryptococcus neoformans var. neoformans serotype D...)
BDBM50467868
PNG
(CHEMBL4284098)
Show SMILES COc1ccccc1-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:14|
Show InChI InChI=1S/C17H12N2O4S2/c1-22-13-8-4-2-6-11(13)16-18-19-17(23-16)24-14-10-25(20,21)15-9-5-3-7-12(14)15/h2-10H,1H3
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n/an/a 480n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptococcus neoformans His-tagged IMPDH expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase


(Cryptococcus neoformans var. neoformans serotype D...)
BDBM50467865
PNG
(CHEMBL4166303)
Show SMILES Clc1ccc(cc1)-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:13|
Show InChI InChI=1S/C16H9ClN2O3S2/c17-11-7-5-10(6-8-11)15-18-19-16(22-15)23-13-9-24(20,21)14-4-2-1-3-12(13)14/h1-9H
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n/an/a 490n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptococcus neoformans His-tagged IMPDH expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase


(Cryptococcus neoformans var. neoformans serotype D...)
BDBM50467867
PNG
(CHEMBL4288980)
Show SMILES O=S1(=O)C=C(Sc2nnc(o2)-c2cccnc2)c2ccccc12 |t:3|
Show InChI InChI=1S/C15H9N3O3S2/c19-23(20)9-12(11-5-1-2-6-13(11)23)22-15-18-17-14(21-15)10-4-3-7-16-8-10/h1-9H
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n/an/a 590n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptococcus neoformans His-tagged IMPDH expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase


(Cryptococcus neoformans var. neoformans serotype D...)
BDBM50467861
PNG
(CHEMBL4285191)
Show SMILES O=S1(=O)C=C(Sc2nnc(o2)C2CCCCC2)c2ccccc12 |t:3|
Show InChI InChI=1S/C16H16N2O3S2/c19-23(20)10-13(12-8-4-5-9-14(12)23)22-16-18-17-15(21-16)11-6-2-1-3-7-11/h4-5,8-11H,1-3,6-7H2
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n/an/a 670n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptococcus neoformans His-tagged IMPDH expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase


(Cryptococcus neoformans var. neoformans serotype D...)
BDBM50076255
PNG
(CHEMBL3416316)
Show SMILES O=S1(=O)C=C(Sc2nnc(o2)-c2ccncc2)c2ccccc12 |t:3|
Show InChI InChI=1S/C15H9N3O3S2/c19-23(20)9-12(11-3-1-2-4-13(11)23)22-15-18-17-14(21-15)10-5-7-16-8-6-10/h1-9H
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n/an/a 760n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptococcus neoformans His-tagged IMPDH expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase


(Cryptococcus neoformans var. neoformans serotype D...)
BDBM50467869
PNG
(CHEMBL4288794)
Show SMILES Nc1ccc(cc1)-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:13|
Show InChI InChI=1S/C16H11N3O3S2/c17-11-7-5-10(6-8-11)15-18-19-16(22-15)23-13-9-24(20,21)14-4-2-1-3-12(13)14/h1-9H,17H2
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n/an/a 1.01E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptococcus neoformans His-tagged IMPDH expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase


(Cryptococcus neoformans var. neoformans serotype D...)
BDBM50467862
PNG
(CHEMBL4278303)
Show SMILES O=S1(=O)C=C(Sc2nnc(o2)-c2ccccn2)c2ccccc12 |t:3|
Show InChI InChI=1S/C15H9N3O3S2/c19-23(20)9-12(10-5-1-2-7-13(10)23)22-15-18-17-14(21-15)11-6-3-4-8-16-11/h1-9H
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n/an/a 1.06E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptococcus neoformans His-tagged IMPDH expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50467860
PNG
(CHEMBL4277486)
Show SMILES COc1cccc(c1)-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:14|
Show InChI InChI=1S/C17H12N2O4S2/c1-22-12-6-4-5-11(9-12)16-18-19-17(23-16)24-14-10-25(20,21)15-8-3-2-7-13(14)15/h2-10H,1H3
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n/an/a 1.20E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH2 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50467871
PNG
(CHEMBL4288538)
Show SMILES Clc1ccccc1-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:13|
Show InChI InChI=1S/C16H9ClN2O3S2/c17-12-7-3-1-5-10(12)15-18-19-16(22-15)23-13-9-24(20,21)14-8-4-2-6-11(13)14/h1-9H
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n/an/a 1.20E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH2 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50467865
PNG
(CHEMBL4166303)
Show SMILES Clc1ccc(cc1)-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:13|
Show InChI InChI=1S/C16H9ClN2O3S2/c17-11-7-5-10(6-8-11)15-18-19-16(22-15)23-13-9-24(20,21)14-4-2-1-3-12(13)14/h1-9H
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n/an/a 1.50E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH2 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50467859
PNG
(CHEMBL4280641)
Show SMILES Clc1cccc(c1)-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:13|
Show InChI InChI=1S/C16H9ClN2O3S2/c17-11-5-3-4-10(8-11)15-18-19-16(22-15)23-13-9-24(20,21)14-7-2-1-6-12(13)14/h1-9H
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The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH2 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase


(Cryptococcus neoformans var. neoformans serotype D...)
BDBM50467863
PNG
(CHEMBL4168641)
Show SMILES COc1ccc(cc1)-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:14|
Show InChI InChI=1S/C17H12N2O4S2/c1-22-12-8-6-11(7-9-12)16-18-19-17(23-16)24-14-10-25(20,21)15-5-3-2-4-13(14)15/h2-10H,1H3
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n/an/a 1.70E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cryptococcus neoformans His-tagged IMPDH expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50076255
PNG
(CHEMBL3416316)
Show SMILES O=S1(=O)C=C(Sc2nnc(o2)-c2ccncc2)c2ccccc12 |t:3|
Show InChI InChI=1S/C15H9N3O3S2/c19-23(20)9-12(11-3-1-2-4-13(11)23)22-15-18-17-14(21-15)10-5-7-16-8-6-10/h1-9H
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n/an/a 2.10E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH2 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM31072
PNG
(2-[(1,1-dioxido-1-benzothien-3-yl)thio]-5-phenyl-1...)
Show SMILES O=S1(=O)C=C(Sc2nnc(o2)-c2ccccc2)c2ccccc12 |t:3|
Show InChI InChI=1S/C16H10N2O3S2/c19-23(20)10-13(12-8-4-5-9-14(12)23)22-16-18-17-15(21-16)11-6-2-1-3-7-11/h1-10H
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n/an/a 2.10E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH2 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50467861
PNG
(CHEMBL4285191)
Show SMILES O=S1(=O)C=C(Sc2nnc(o2)C2CCCCC2)c2ccccc12 |t:3|
Show InChI InChI=1S/C16H16N2O3S2/c19-23(20)10-13(12-8-4-5-9-14(12)23)22-16-18-17-15(21-16)11-6-2-1-3-7-11/h4-5,8-11H,1-3,6-7H2
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n/an/a 2.20E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH2 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50467867
PNG
(CHEMBL4288980)
Show SMILES O=S1(=O)C=C(Sc2nnc(o2)-c2cccnc2)c2ccccc12 |t:3|
Show InChI InChI=1S/C15H9N3O3S2/c19-23(20)9-12(11-5-1-2-6-13(11)23)22-15-18-17-14(21-15)10-4-3-7-16-8-10/h1-9H
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n/an/a 2.60E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH2 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50467868
PNG
(CHEMBL4284098)
Show SMILES COc1ccccc1-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:14|
Show InChI InChI=1S/C17H12N2O4S2/c1-22-13-8-4-2-6-11(13)16-18-19-17(23-16)24-14-10-25(20,21)15-9-5-3-7-12(14)15/h2-10H,1H3
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n/an/a 3.20E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH2 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50467862
PNG
(CHEMBL4278303)
Show SMILES O=S1(=O)C=C(Sc2nnc(o2)-c2ccccn2)c2ccccc12 |t:3|
Show InChI InChI=1S/C15H9N3O3S2/c19-23(20)9-12(10-5-1-2-7-13(10)23)22-15-18-17-14(21-15)11-6-3-4-8-16-11/h1-9H
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n/an/a 4.20E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH2 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50467860
PNG
(CHEMBL4277486)
Show SMILES COc1cccc(c1)-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:14|
Show InChI InChI=1S/C17H12N2O4S2/c1-22-12-6-4-5-11(9-12)16-18-19-17(23-16)24-14-10-25(20,21)15-8-3-2-7-13(14)15/h2-10H,1H3
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n/an/a 4.30E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH1 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50467866
PNG
(CHEMBL4289187)
Show SMILES CC(=O)Nc1ccc(cc1)-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:16|
Show InChI InChI=1S/C18H13N3O4S2/c1-11(22)19-13-8-6-12(7-9-13)17-20-21-18(25-17)26-15-10-27(23,24)16-5-3-2-4-14(15)16/h2-10H,1H3,(H,19,22)
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n/an/a 4.40E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH2 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50467869
PNG
(CHEMBL4288794)
Show SMILES Nc1ccc(cc1)-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:13|
Show InChI InChI=1S/C16H11N3O3S2/c17-11-7-5-10(6-8-11)15-18-19-16(22-15)23-13-9-24(20,21)14-4-2-1-3-12(13)14/h1-9H,17H2
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n/an/a 4.50E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH2 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM31072
PNG
(2-[(1,1-dioxido-1-benzothien-3-yl)thio]-5-phenyl-1...)
Show SMILES O=S1(=O)C=C(Sc2nnc(o2)-c2ccccc2)c2ccccc12 |t:3|
Show InChI InChI=1S/C16H10N2O3S2/c19-23(20)10-13(12-8-4-5-9-14(12)23)22-16-18-17-15(21-16)11-6-2-1-3-7-11/h1-10H
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n/an/a 5.60E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH1 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50467870
PNG
(CHEMBL4176498)
Show SMILES Cc1ccc(cc1)-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:13|
Show InChI InChI=1S/C17H12N2O3S2/c1-11-6-8-12(9-7-11)16-18-19-17(22-16)23-14-10-24(20,21)15-5-3-2-4-13(14)15/h2-10H,1H3
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n/an/a 5.70E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH2 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50467867
PNG
(CHEMBL4288980)
Show SMILES O=S1(=O)C=C(Sc2nnc(o2)-c2cccnc2)c2ccccc12 |t:3|
Show InChI InChI=1S/C15H9N3O3S2/c19-23(20)9-12(11-5-1-2-6-13(11)23)22-15-18-17-14(21-15)10-4-3-7-16-8-10/h1-9H
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n/an/a 6.30E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH1 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50467871
PNG
(CHEMBL4288538)
Show SMILES Clc1ccccc1-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:13|
Show InChI InChI=1S/C16H9ClN2O3S2/c17-12-7-3-1-5-10(12)15-18-19-16(22-15)23-13-9-24(20,21)14-8-4-2-6-11(13)14/h1-9H
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n/an/a 7.20E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH1 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50467861
PNG
(CHEMBL4285191)
Show SMILES O=S1(=O)C=C(Sc2nnc(o2)C2CCCCC2)c2ccccc12 |t:3|
Show InChI InChI=1S/C16H16N2O3S2/c19-23(20)10-13(12-8-4-5-9-14(12)23)22-16-18-17-15(21-16)11-6-2-1-3-7-11/h4-5,8-11H,1-3,6-7H2
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n/an/a 7.60E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH1 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50076255
PNG
(CHEMBL3416316)
Show SMILES O=S1(=O)C=C(Sc2nnc(o2)-c2ccncc2)c2ccccc12 |t:3|
Show InChI InChI=1S/C15H9N3O3S2/c19-23(20)9-12(11-3-1-2-4-13(11)23)22-15-18-17-14(21-15)10-5-7-16-8-6-10/h1-9H
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n/an/a 8.60E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH1 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50467868
PNG
(CHEMBL4284098)
Show SMILES COc1ccccc1-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:14|
Show InChI InChI=1S/C17H12N2O4S2/c1-22-13-8-4-2-6-11(13)16-18-19-17(23-16)24-14-10-25(20,21)15-9-5-3-7-12(14)15/h2-10H,1H3
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n/an/a 9.90E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH1 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50467859
PNG
(CHEMBL4280641)
Show SMILES Clc1cccc(c1)-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:13|
Show InChI InChI=1S/C16H9ClN2O3S2/c17-11-5-3-4-10(8-11)15-18-19-16(22-15)23-13-9-24(20,21)14-7-2-1-6-12(13)14/h1-9H
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n/an/a 1.01E+4n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH1 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50467865
PNG
(CHEMBL4166303)
Show SMILES Clc1ccc(cc1)-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:13|
Show InChI InChI=1S/C16H9ClN2O3S2/c17-11-7-5-10(6-8-11)15-18-19-16(22-15)23-13-9-24(20,21)14-4-2-1-3-12(13)14/h1-9H
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n/an/a 1.11E+4n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH1 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50467862
PNG
(CHEMBL4278303)
Show SMILES O=S1(=O)C=C(Sc2nnc(o2)-c2ccccn2)c2ccccc12 |t:3|
Show InChI InChI=1S/C15H9N3O3S2/c19-23(20)9-12(10-5-1-2-7-13(10)23)22-15-18-17-14(21-15)11-6-3-4-8-16-11/h1-9H
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n/an/a 1.32E+4n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH1 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50467869
PNG
(CHEMBL4288794)
Show SMILES Nc1ccc(cc1)-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:13|
Show InChI InChI=1S/C16H11N3O3S2/c17-11-7-5-10(6-8-11)15-18-19-16(22-15)23-13-9-24(20,21)14-4-2-1-3-12(13)14/h1-9H,17H2
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n/an/a 1.38E+4n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH1 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50467870
PNG
(CHEMBL4176498)
Show SMILES Cc1ccc(cc1)-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:13|
Show InChI InChI=1S/C17H12N2O3S2/c1-11-6-8-12(9-7-11)16-18-19-17(22-16)23-14-10-24(20,21)15-5-3-2-4-13(14)15/h2-10H,1H3
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n/an/a 2.03E+4n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH1 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50467866
PNG
(CHEMBL4289187)
Show SMILES CC(=O)Nc1ccc(cc1)-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:16|
Show InChI InChI=1S/C18H13N3O4S2/c1-11(22)19-13-8-6-12(7-9-13)17-20-21-18(25-17)26-15-10-27(23,24)16-5-3-2-4-14(15)16/h2-10H,1H3,(H,19,22)
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n/an/a 2.04E+4n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH1 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50467863
PNG
(CHEMBL4168641)
Show SMILES COc1ccc(cc1)-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:14|
Show InChI InChI=1S/C17H12N2O4S2/c1-22-12-8-6-11(7-9-12)16-18-19-17(23-16)24-14-10-25(20,21)15-5-3-2-4-13(14)15/h2-10H,1H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH2 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50467863
PNG
(CHEMBL4168641)
Show SMILES COc1ccc(cc1)-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:14|
Show InChI InChI=1S/C17H12N2O4S2/c1-22-12-8-6-11(7-9-12)16-18-19-17(23-16)24-14-10-25(20,21)15-5-3-2-4-13(14)15/h2-10H,1H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH1 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50467864
PNG
(CHEMBL4277233)
Show SMILES COC(=O)c1ccc(cc1)-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:16|
Show InChI InChI=1S/C18H12N2O5S2/c1-24-17(21)12-8-6-11(7-9-12)16-19-20-18(25-16)26-14-10-27(22,23)15-5-3-2-4-13(14)15/h2-10H,1H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH2 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50467864
PNG
(CHEMBL4277233)
Show SMILES COC(=O)c1ccc(cc1)-c1nnc(SC2=CS(=O)(=O)c3ccccc23)o1 |t:16|
Show InChI InChI=1S/C18H12N2O5S2/c1-24-17(21)12-8-6-11(7-9-12)16-19-20-18(25-16)26-14-10-27(22,23)15-5-3-2-4-13(14)15/h2-10H,1H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged IMPDH1 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD


Bioorg Med Chem 26: 5408-5419 (2018)


Article DOI: 10.1016/j.bmc.2018.09.004
BindingDB Entry DOI: 10.7270/Q2KK9FGT
More data for this
Ligand-Target Pair