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BDBM50179008 CHEMBL204813::sanggenon C

SMILES: [#6]\[#6](-[#6])=[#6]/[#6][C@]12[#8]-c3cc(-[#8])c(-[#6@H]-4-[#6]=[#6](-[#6])-[#6]-[#6@@H](-[#6@H]-4-[#6](=O)-c4ccc(-[#8])cc4-[#8])-c4ccc(-[#8])cc4-[#8])c(-[#8])c3-[#6](=O)[C@@]1([#8])[#8]-c1cc(-[#8])ccc21

InChI Key: InChIKey=XETHJOZXBVWLLM-HUKCQOFTSA-N

Data: 2 IC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50179008   
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
Dual specificity protein phosphatase (VHR)


(Homo sapiens (Human))
BDBM50179008
PNG
(CHEMBL204813 | sanggenon C)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6][C@]12[#8]-c3cc(-[#8])c(-[#6@H]-4-[#6]=[#6](-[#6])-[#6]-[#6@@H](-[#6@H]-4-[#6](=O)-c4ccc(-[#8])cc4-[#8])-c4ccc(-[#8])cc4-[#8])c(-[#8])c3-[#6](=O)[C@@]1([#8])[#8]-c1cc(-[#8])ccc21 |r,t:13|
Show InChI InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26+,33-,39-,40-/m1/s1
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CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>8.00E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology (KRIBB)

Curated by ChEMBL


Assay Description
Inhibition of VHR DS-PTP


Bioorg Med Chem Lett 16: 1426-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.071
BindingDB Entry DOI: 10.7270/Q2JQ10KT
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50179008
PNG
(CHEMBL204813 | sanggenon C)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6][C@]12[#8]-c3cc(-[#8])c(-[#6@H]-4-[#6]=[#6](-[#6])-[#6]-[#6@@H](-[#6@H]-4-[#6](=O)-c4ccc(-[#8])cc4-[#8])-c4ccc(-[#8])cc4-[#8])c(-[#8])c3-[#6](=O)[C@@]1([#8])[#8]-c1cc(-[#8])ccc21 |r,t:13|
Show InChI InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26+,33-,39-,40-/m1/s1
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CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.60E+3n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology (KRIBB)

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Bioorg Med Chem Lett 16: 1426-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.071
BindingDB Entry DOI: 10.7270/Q2JQ10KT
More data for this
Ligand-Target Pair