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Compile Data Set for Download or QSAR

Found 6 hits with Last Name = 'rao' and Initial = 'rj'   
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))
BDBM35440
PNG
(ALLOPURINOL | MLS000069453 | SMR000059083 | cid_20...)
Show SMILES O=c1[nH]cnc2n[nH]cc12
Show InChI InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
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Article
PubMed
n/an/a 3.49E+4n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin)


J Nat Prod 68: 1615-21 (2005)


Article DOI: 10.1021/np058036y
BindingDB Entry DOI: 10.7270/Q2TT4QQZ
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50250503
PNG
((-)-specioside | CHEMBL516849)
Show SMILES OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O\C=C\c4ccc(O)cc4)[C@@H]4O[C@@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O |r,c:8|
Show InChI InChI=1S/C23H28O11/c24-9-14-16(27)17(28)18(29)22(32-14)33-21-15-13(6-8-31-21)19(20-23(15,10-25)34-20)30-7-5-11-1-3-12(26)4-2-11/h1-8,13-22,24-29H,9-10H2/b7-5+/t13-,14-,15-,16-,17+,18-,19+,20+,21+,22+,23+/m1/s1
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Article
PubMed
n/an/a 7.99E+4n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin)


J Nat Prod 68: 1615-21 (2005)


Article DOI: 10.1021/np058036y
BindingDB Entry DOI: 10.7270/Q2TT4QQZ
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50250506
PNG
((+)-cycloolivil | CHEMBL516536)
Show SMILES COc1cc2C[C@@](O)(CO)[C@H](CO)[C@@H](c3ccc(O)c(OC)c3)c2cc1O |r|
Show InChI InChI=1S/C20H24O7/c1-26-17-5-11(3-4-15(17)23)19-13-7-16(24)18(27-2)6-12(13)8-20(25,10-22)14(19)9-21/h3-7,14,19,21-25H,8-10H2,1-2H3/t14-,19+,20-/m1/s1
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PubMed
n/an/a 1.01E+5n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin)


J Nat Prod 68: 1615-21 (2005)


Article DOI: 10.1021/np058036y
BindingDB Entry DOI: 10.7270/Q2TT4QQZ
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50250507
PNG
(7'-hydroxydivanillyltetrahydrofuran | CHEMBL517783)
Show SMILES COc1cc(C[C@@H]2COC[C@@H]2C(O)c2ccc(O)c(OC)c2)ccc1O |r|
Show InChI InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)21)7-14-10-26-11-15(14)20(23)13-4-6-17(22)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15+,20?/m1/s1
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PubMed
n/an/a 1.11E+5n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin)


J Nat Prod 68: 1615-21 (2005)


Article DOI: 10.1021/np058036y
BindingDB Entry DOI: 10.7270/Q2TT4QQZ
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50250502
PNG
((-)-6-feruloyl-catalpol | CHEMBL463912)
Show SMILES COc1cc(\C=C\O[C@@H]2[C@@H]3O[C@@]3(CO)[C@@H]3[C@H]2C=CO[C@H]3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O |r,c:18|
Show InChI InChI=1S/C24H30O12/c1-31-14-8-11(2-3-13(14)27)4-6-32-20-12-5-7-33-22(16(12)24(10-26)21(20)36-24)35-23-19(30)18(29)17(28)15(9-25)34-23/h2-8,12,15-23,25-30H,9-10H2,1H3/b6-4+/t12-,15-,16-,17-,18+,19-,20+,21+,22+,23+,24+/m1/s1
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PubMed
n/an/a 1.50E+5n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin)


J Nat Prod 68: 1615-21 (2005)


Article DOI: 10.1021/np058036y
BindingDB Entry DOI: 10.7270/Q2TT4QQZ
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50250505
PNG
((-)-(2R,3R)-Secoisolariciresinol | (-)-secoisolari...)
Show SMILES COc1cc(C[C@@H](CO)[C@H](CO)C(O)c2ccc(O)c(OC)c2)ccc1O |r|
Show InChI InChI=1S/C20H26O7/c1-26-18-8-12(3-5-16(18)23)7-14(10-21)15(11-22)20(25)13-4-6-17(24)19(9-13)27-2/h3-6,8-9,14-15,20-25H,7,10-11H2,1-2H3/t14-,15-,20?/m0/s1
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Article
PubMed
n/an/a 2.13E+5n/an/an/an/an/an/a



Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin)


J Nat Prod 68: 1615-21 (2005)


Article DOI: 10.1021/np058036y
BindingDB Entry DOI: 10.7270/Q2TT4QQZ
More data for this
Ligand-Target Pair