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Compile Data Set for Download or QSAR

Found 5 hits of ki data for polymerid = 8165   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50010332
PNG
(CHEMBL3251376)
Show SMILES CCCCCCCCC1C(O)NC(=O)C2=CN(C=C[C@@H]12)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C31H48N7O18P3/c1-2-3-4-5-6-7-8-17-16-9-10-37(11-18(16)29(43)36-28(17)42)30-23(40)22(39)19(53-30)12-51-58(47,48)55-25-20(13-52-59(49,50)56-57(44,45)46)54-31(24(25)41)38-15-35-21-26(32)33-14-34-27(21)38/h9-11,14-17,19-20,22-25,28,30-31,39-42H,2-8,12-13H2,1H3,(H,36,43)(H,47,48)(H,49,50)(H2,32,33,34)(H2,44,45,46)/t16-,17?,19+,20+,22+,23+,24+,25+,28?,30+,31+/m0/s1
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PubMed
2.30E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of beef brain NADP-dependent aldehyde reductase using p-nitrobenzaldehyde by competitive inhibition assay


J Med Chem 22: 1011-4 (1979)


Article DOI: 10.1021/jm00194a026
BindingDB Entry DOI: 10.7270/Q21C1ZD2
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50010334
PNG
(CHEMBL3251378)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=C[C@H]3C(C(O)NC(=O)C3=C2)c2ccccc2)[C@H]1O
Show InChI InChI=1S/C29H36N7O18P3/c30-24-19-25(32-11-31-24)36(12-33-19)29-22(39)23(17(52-29)10-50-57(47,48)54-55(42,43)44)53-56(45,46)49-9-16-20(37)21(38)28(51-16)35-7-6-14-15(8-35)26(40)34-27(41)18(14)13-4-2-1-3-5-13/h1-8,11-12,14,16-18,20-23,27-29,37-39,41H,9-10H2,(H,34,40)(H,45,46)(H,47,48)(H2,30,31,32)(H2,42,43,44)/t14-,16-,17-,18?,20-,21-,22-,23-,27?,28-,29-/m1/s1
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5.10E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of beef brain NADP-dependent aldehyde reductase using p-nitrobenzaldehyde by competitive inhibition assay


J Med Chem 22: 1011-4 (1979)


Article DOI: 10.1021/jm00194a026
BindingDB Entry DOI: 10.7270/Q21C1ZD2
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50010333
PNG
(CHEMBL3251377)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=C[C@H]3C(Cc4ccccc4)C(O)NC(=O)C3=C2)[C@H]1O
Show InChI InChI=1S/C30H38N7O18P3/c31-25-20-26(33-12-32-25)37(13-34-20)30-23(40)24(19(53-30)11-51-58(48,49)55-56(43,44)45)54-57(46,47)50-10-18-21(38)22(39)29(52-18)36-7-6-15-16(8-14-4-2-1-3-5-14)27(41)35-28(42)17(15)9-36/h1-7,9,12-13,15-16,18-19,21-24,27,29-30,38-41H,8,10-11H2,(H,35,42)(H,46,47)(H,48,49)(H2,31,32,33)(H2,43,44,45)/t15-,16?,18+,19+,21+,22+,23+,24+,27?,29+,30+/m0/s1
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7.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of beef brain NADP-dependent aldehyde reductase using p-nitrobenzaldehyde by competitive inhibition assay


J Med Chem 22: 1011-4 (1979)


Article DOI: 10.1021/jm00194a026
BindingDB Entry DOI: 10.7270/Q21C1ZD2
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM86694
PNG
(N'-(3-Chloro-4-morpholinophenyl)-N-hydroxyform...)
Show SMILES ONC=Nc1ccc(N2CCOCC2)c(Cl)c1
Show InChI InChI=1S/C11H14ClN3O2/c12-10-7-9(13-8-14-16)1-2-11(10)15-3-5-17-6-4-15/h1-2,7-8,16H,3-6H2,(H,13,14)
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>1.00E+4n/an/an/an/an/an/an/an/a



Taisho Pharmaceutical Co., Ltd

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 77-85 (2005)


Article DOI: 10.1124/jpet.105.083964
BindingDB Entry DOI: 10.7270/Q2MW2FQQ
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50010331
PNG
(CHEMBL3251375)
Show SMILES CCC1C(O)NC(=O)C2=CN(C=C[C@@H]12)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C25H36N7O18P3/c1-2-10-11-3-4-31(5-12(11)23(37)30-22(10)36)24-17(34)16(33)13(47-24)6-45-52(41,42)49-19-14(7-46-53(43,44)50-51(38,39)40)48-25(18(19)35)32-9-29-15-20(26)27-8-28-21(15)32/h3-5,8-11,13-14,16-19,22,24-25,33-36H,2,6-7H2,1H3,(H,30,37)(H,41,42)(H,43,44)(H2,26,27,28)(H2,38,39,40)/t10?,11-,13+,14+,16+,17+,18+,19+,22?,24+,25+/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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Article
PubMed
1.30E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of beef brain NADP-dependent aldehyde reductase using p-nitrobenzaldehyde by competitive inhibition assay


J Med Chem 22: 1011-4 (1979)


Article DOI: 10.1021/jm00194a026
BindingDB Entry DOI: 10.7270/Q21C1ZD2
More data for this
Ligand-Target Pair