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Compile Data Set for Download or QSAR

Found 3 hits from Chinese Academy of Medical Sciences and Peking Union Medical College (Key Laboratory of Bioactive Substances and Resources Utilization of Chinese Herbal Medicine   
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
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50204574
PNG
(3-((1E,17E)-2-(6-((E)-3,4-dihydroxystyryl)-4-hydro...)
Show SMILES Oc1ccc(\C=C\c2cc(O)c(-c3cc(O)c(O)cc3\C=C\c3cc4oc(=O)c5cc(O)c(O)cc5c4c(=O)o3)c(=O)o2)cc1O
Show InChI InChI=1S/C33H20O13/c34-21-6-2-14(7-22(21)35)1-4-16-9-27(40)29(32(42)44-16)18-11-24(37)23(36)8-15(18)3-5-17-10-28-30(33(43)45-17)19-12-25(38)26(39)13-20(19)31(41)46-28/h1-13,34-40H/b4-1+,5-3+
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PC cid
PC sid
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n/an/a 3.00E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College (Key Laboratory of Bioactive Substances and Resources Utilization of Chinese Herbal Medicine

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B


J Nat Prod 70: 296-9 (2007)


Article DOI: 10.1021/np060476h
BindingDB Entry DOI: 10.7270/Q2B27TX3
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50079577
PNG
((4aS,6aS,6bR,10S,12aR,14bS)-10-Hydroxy-2,2,6a,6b,9...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)[C@@H]2C1)C(O)=O
Show InChI InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21?,22?,23-,27-,28+,29+,30-/m0/s1
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PC cid
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Similars

Article
PubMed
n/an/a 4.20E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College (Key Laboratory of Bioactive Substances and Resources Utilization of Chinese Herbal Medicine

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human PTP1B


J Nat Prod 72: 1620-6 (2009)


Article DOI: 10.1021/np900305j
BindingDB Entry DOI: 10.7270/Q2HT2PFD
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50204572
PNG
(3-carboxyl-8,9-dihydroxypyrano[4,3-c]isochromen-4-...)
Show SMILES OC(=O)c1cc2oc(=O)c3cc(O)c(O)cc3c2c(=O)o1
Show InChI InChI=1S/C13H6O8/c14-6-1-4-5(2-7(6)15)12(18)20-8-3-9(11(16)17)21-13(19)10(4)8/h1-3,14-15H,(H,16,17)
PDB
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PC cid
PC sid
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Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College (Key Laboratory of Bioactive Substances and Resources Utilization of Chinese Herbal Medicine

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B


J Nat Prod 70: 296-9 (2007)


Article DOI: 10.1021/np060476h
BindingDB Entry DOI: 10.7270/Q2B27TX3
More data for this
Ligand-Target Pair