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Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with Target = 'Sorbitol dehydrogenase' AND taxid = 10116   
Target
(Institution)
LigandTarget
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
Sorbitol dehydrogenase


(Rattus norvegicus)
BDBM50113497
PNG
(1-(4-{(2S,6R)-4-[2-((R)-1-Hydroxy-ethyl)-pyrimidin...)
Show SMILES C[C@@H](O)c1nccc(n1)N1C[C@H](C)N([C@H](C)C1)c1ccnc(n1)C(C)=O
Show InChI InChI=1S/C18H24N6O2/c1-11-9-23(15-5-7-19-17(21-15)13(3)25)10-12(2)24(11)16-6-8-20-18(22-16)14(4)26/h5-8,11-13,25H,9-10H2,1-4H3/t11-,12+,13-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat sorbitol dehydrogenase


Bioorg Med Chem Lett 12: 1477-80 (2002)

More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Rattus norvegicus)
BDBM50118709
PNG
(1-{4-[2,6-Dimethyl-4-(4-methyl-[1,3,5]triazin-2-yl...)
Show SMILES C[C@@H](O)c1nccc(n1)N1[C@@H](C)CN(C[C@H]1C)c1ncnc(C)n1
Show InChI InChI=1S/C16H23N7O/c1-10-7-22(16-19-9-18-13(4)20-16)8-11(2)23(10)14-5-6-17-15(21-14)12(3)24/h5-6,9-12,24H,7-8H2,1-4H3/t10-,11+,12-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for 50% in vitro activity against rat SDH (sorbitol dehydrogenase)


J Med Chem 45: 4398-401 (2002)

More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Rattus norvegicus)
BDBM50118706
PNG
((S)-1-(4-{2,6-Dimethyl-4-[2-(4-methyl-piperazin-1-...)
Show SMILES C[C@@H](O)c1nccc(n1)N1[C@@H](C)CN(C[C@H]1C)c1ccnc(n1)N1CCN(C)CC1
Show InChI InChI=1S/C21H32N8O/c1-15-13-28(14-16(2)29(15)19-6-7-22-20(24-19)17(3)30)18-5-8-23-21(25-18)27-11-9-26(4)10-12-27/h5-8,15-17,30H,9-14H2,1-4H3/t15-,16+,17-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for 50% in vitro activity against rat SDH (sorbitol dehydrogenase)


J Med Chem 45: 4398-401 (2002)

More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Rattus norvegicus)
BDBM50118710
PNG
(1-(4-{4-[2-(2,4-Dimethyl-imidazol-1-yl)-pyrimidin-...)
Show SMILES C[C@@H](O)c1nccc(n1)N1[C@@H](C)CN(C[C@H]1C)c1ccnc(n1)-n1cc(C)nc1C
Show InChI InChI=1S/C21H28N8O/c1-13-10-28(17(5)24-13)21-23-9-6-18(26-21)27-11-14(2)29(15(3)12-27)19-7-8-22-20(25-19)16(4)30/h6-10,14-16,30H,11-12H2,1-5H3/t14-,15+,16-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for 50% in vitro activity against rat SDH (sorbitol dehydrogenase)


J Med Chem 45: 4398-401 (2002)

More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Rattus norvegicus)
BDBM50113491
PNG
(1-(4-{(3S,5R)-4-[2-(1-Hydroxy-ethyl)-pyrimidin-4-y...)
Show SMILES CC(O)c1nccc(n1)N1C[C@H](C)N([C@H](C)C1)c1ccnc(n1)C(C)O
Show InChI InChI=1S/C18H26N6O2/c1-11-9-23(15-5-7-19-17(21-15)13(3)25)10-12(2)24(11)16-6-8-20-18(22-16)14(4)26/h5-8,11-14,25-26H,9-10H2,1-4H3/t11-,12+,13?,14?
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat Sorbitol dehydrogenase


Bioorg Med Chem Lett 12: 1477-80 (2002)

More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Rattus norvegicus)
BDBM50118711
PNG
(1-{4-[4-(4,6-Dimethyl-[1,3,5]triazin-2-yl)-2,6-dim...)
Show SMILES C[C@@H](O)c1nccc(n1)N1[C@@H](C)CN(C[C@H]1C)c1nc(C)nc(C)n1
Show InChI InChI=1S/C17H25N7O/c1-10-8-23(17-20-13(4)19-14(5)21-17)9-11(2)24(10)15-6-7-18-16(22-15)12(3)25/h6-7,10-12,25H,8-9H2,1-5H3/t10-,11+,12-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for 50% in vitro activity against rat SDH (sorbitol dehydrogenase)


J Med Chem 45: 4398-401 (2002)

More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Rattus norvegicus)
BDBM50118711
PNG
(1-{4-[4-(4,6-Dimethyl-[1,3,5]triazin-2-yl)-2,6-dim...)
Show SMILES C[C@@H](O)c1nccc(n1)N1[C@@H](C)CN(C[C@H]1C)c1nc(C)nc(C)n1
Show InChI InChI=1S/C17H25N7O/c1-10-8-23(17-20-13(4)19-14(5)21-17)9-11(2)24(10)15-6-7-18-16(22-15)12(3)25/h6-7,10-12,25H,8-9H2,1-5H3/t10-,11+,12-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for 50% in vitro activity against rat SDH (sorbitol dehydrogenase)


J Med Chem 45: 4398-401 (2002)

More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Rattus norvegicus)
BDBM50118708
PNG
(1-{4-[2,6-Dimethyl-4-(4-phenyl-[1,3,5]triazin-2-yl...)
Show SMILES C[C@@H](O)c1nccc(n1)N1[C@@H](C)CN(C[C@H]1C)c1ncnc(n1)-c1ccccc1
Show InChI InChI=1S/C21H25N7O/c1-14-11-27(21-24-13-23-20(26-21)17-7-5-4-6-8-17)12-15(2)28(14)18-9-10-22-19(25-18)16(3)29/h4-10,13-16,29H,11-12H2,1-3H3/t14-,15+,16-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for 50% in vitro activity against rat SDH (sorbitol dehydrogenase)


J Med Chem 45: 4398-401 (2002)

More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Rattus norvegicus)
BDBM50118712
PNG
(1-(4-{2,6-Dimethyl-4-[2-(4-methyl-imidazol-1-yl)-p...)
Show SMILES C[C@@H](O)c1nccc(n1)N1[C@@H](C)CN(C[C@H]1C)c1ccnc(n1)-n1cnc(C)c1
Show InChI InChI=1S/C20H26N8O/c1-13-9-27(12-23-13)20-22-8-5-17(25-20)26-10-14(2)28(15(3)11-26)18-6-7-21-19(24-18)16(4)29/h5-9,12,14-16,29H,10-11H2,1-4H3/t14-,15+,16-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for 50% in vitro activity against rat SDH (sorbitol dehydrogenase)


J Med Chem 45: 4398-401 (2002)

More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Rattus norvegicus)
BDBM50113496
PNG
((S)-1-(4-{(3S,5R)-4-[2-((R)-1-Hydroxy-ethyl)-pyrim...)
Show SMILES C[C@H](O)c1nccc(n1)N1C[C@H](C)N([C@H](C)C1)c1ccnc(n1)[C@@H](C)O
Show InChI InChI=1S/C18H26N6O2/c1-11-9-23(15-5-7-19-17(21-15)13(3)25)10-12(2)24(11)16-6-8-20-18(22-16)14(4)26/h5-8,11-14,25-26H,9-10H2,1-4H3/t11-,12+,13-,14+/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for 50% in vitro activity against rat SDH (sorbitol dehydrogenase)


J Med Chem 45: 4398-401 (2002)

More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Rattus norvegicus)
BDBM50113494
PNG
((R)-1-(4-{(3S,5R)-4-[2-((R)-1-Hydroxy-ethyl)-pyrim...)
Show SMILES C[C@@H](O)c1nccc(n1)N1C[C@H](C)N([C@H](C)C1)c1ccnc(n1)[C@@H](C)O
Show InChI InChI=1S/C18H26N6O2/c1-11-9-23(15-5-7-19-17(21-15)13(3)25)10-12(2)24(11)16-6-8-20-18(22-16)14(4)26/h5-8,11-14,25-26H,9-10H2,1-4H3/t11-,12+,13-,14-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat sorbitol dehydrogenase


Bioorg Med Chem Lett 12: 1477-80 (2002)

More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Rattus norvegicus)
BDBM50113493
PNG
(1-(4-{(3S,5R)-4-[2-((R)-1-Hydroxy-ethyl)-pyrimidin...)
Show SMILES C[C@@H](O)c1nccc(n1)N1[C@@H](C)CN(C[C@H]1C)c1ccnc(n1)C(C)=O
Show InChI InChI=1S/C18H24N6O2/c1-11-9-23(15-5-7-19-17(21-15)13(3)25)10-12(2)24(11)16-6-8-20-18(22-16)14(4)26/h5-8,11-12,14,26H,9-10H2,1-4H3/t11-,12+,14-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat sorbitol dehydrogenase


Bioorg Med Chem Lett 12: 1477-80 (2002)

More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Rattus norvegicus)
BDBM50118713
PNG
(1-{4-[4-(4-Hydroxymethyl-6-methyl-[1,3,5]triazin-2...)
Show SMILES C[C@@H](O)c1nccc(n1)N1[C@@H](C)CN(C[C@H]1C)c1nc(C)nc(CO)n1
Show InChI InChI=1S/C17H25N7O2/c1-10-7-23(17-20-13(4)19-14(9-25)21-17)8-11(2)24(10)15-5-6-18-16(22-15)12(3)26/h5-6,10-12,25-26H,7-9H2,1-4H3/t10-,11+,12-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for 50% in vitro activity against rat SDH (sorbitol dehydrogenase)


J Med Chem 45: 4398-401 (2002)

More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Rattus norvegicus)
BDBM50113498
PNG
((R)-1-(4-{(3S,5R)-4-[2-((S)-1-Hydroxy-ethyl)-pyrim...)
Show SMILES C[C@@H](O)c1nccc(n1)N1C[C@H](C)N([C@H](C)C1)c1ccnc(n1)[C@H](C)O
Show InChI InChI=1S/C18H26N6O2/c1-11-9-23(15-5-7-19-17(21-15)13(3)25)10-12(2)24(11)16-6-8-20-18(22-16)14(4)26/h5-8,11-14,25-26H,9-10H2,1-4H3/t11-,12+,13-,14+/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat Sorbitol dehydrogenase


Bioorg Med Chem Lett 12: 1477-80 (2002)

More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Rattus norvegicus)
BDBM50113496
PNG
((S)-1-(4-{(3S,5R)-4-[2-((R)-1-Hydroxy-ethyl)-pyrim...)
Show SMILES C[C@H](O)c1nccc(n1)N1C[C@H](C)N([C@H](C)C1)c1ccnc(n1)[C@@H](C)O
Show InChI InChI=1S/C18H26N6O2/c1-11-9-23(15-5-7-19-17(21-15)13(3)25)10-12(2)24(11)16-6-8-20-18(22-16)14(4)26/h5-8,11-14,25-26H,9-10H2,1-4H3/t11-,12+,13-,14+/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat sorbitol dehydrogenase


Bioorg Med Chem Lett 12: 1477-80 (2002)

More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Rattus norvegicus)
BDBM50409605
PNG
(CHEMBL2111939)
Show SMILES C[C@H](O)c1nccc(n1)N1[C@@H](C)CN(C[C@H]1C)c1ccnc(n1)N1CCN(C)CC1
Show InChI InChI=1S/C21H32N8O/c1-15-13-28(14-16(2)29(15)19-6-7-22-20(24-19)17(3)30)18-5-8-23-21(25-18)27-11-9-26(4)10-12-27/h5-8,15-17,30H,9-14H2,1-4H3/t15-,16+,17-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for 50% in vitro activity against rat SDH (sorbitol dehydrogenase)


J Med Chem 45: 4398-401 (2002)

More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Rattus norvegicus)
BDBM50118707
PNG
(1-{4-[2,6-Dimethyl-4-(4-methyl-6-phenyl-[1,3,5]tri...)
Show SMILES C[C@@H](O)c1nccc(n1)N1[C@@H](C)CN(C[C@H]1C)c1nc(C)nc(n1)-c1ccccc1
Show InChI InChI=1S/C22H27N7O/c1-14-12-28(13-15(2)29(14)19-10-11-23-20(26-19)16(3)30)22-25-17(4)24-21(27-22)18-8-6-5-7-9-18/h5-11,14-16,30H,12-13H2,1-4H3/t14-,15+,16-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for 50% in vitro activity against rat SDH (sorbitol dehydrogenase)


J Med Chem 45: 4398-401 (2002)

More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Rattus norvegicus)
BDBM50113492
PNG
(1-{4-[(3S,5R)-4-(2-Acetyl-pyrimidin-4-yl)-3,5-dime...)
Show SMILES C[C@H]1CN(C[C@@H](C)N1c1ccnc(n1)C(C)=O)c1ccnc(n1)C(C)=O
Show InChI InChI=1S/C18H22N6O2/c1-11-9-23(15-5-7-19-17(21-15)13(3)25)10-12(2)24(11)16-6-8-20-18(22-16)14(4)26/h5-8,11-12H,9-10H2,1-4H3/t11-,12+
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat sorbitol dehydrogenase


Bioorg Med Chem Lett 12: 1477-80 (2002)

More data for this
Ligand-Target Pair
Sorbitol dehydrogenase


(Rattus norvegicus)
BDBM50113495
PNG
((S)-1-(4-{(3S,5R)-4-[2-((S)-1-Hydroxy-ethyl)-pyrim...)
Show SMILES C[C@H](O)c1nccc(n1)N1C[C@H](C)N([C@H](C)C1)c1ccnc(n1)[C@H](C)O
Show InChI InChI=1S/C18H26N6O2/c1-11-9-23(15-5-7-19-17(21-15)13(3)25)10-12(2)24(11)16-6-8-20-18(22-16)14(4)26/h5-8,11-14,25-26H,9-10H2,1-4H3/t11-,12+,13-,14-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat Sorbitol dehydrogenase


Bioorg Med Chem Lett 12: 1477-80 (2002)

More data for this
Ligand-Target Pair