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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 715.7
BDBM50494936

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50494936
PNG
(CHEMBL3098186)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C36H41N7O9/c1-18(9-11-21-28(45)26-22(15-51-36(26)49)19(2)31(21)50-3)10-12-25(44)42-23(13-20-7-5-4-6-8-20)34(48)38-14-24-29(46)30(47)35(52-24)43-17-41-27-32(37)39-16-40-33(27)43/h4-9,16-17,23-24,29-30,35,45-47H,10-15H2,1-3H3,(H,38,48)(H,42,44)(H2,37,39,40)/b18-9+/t23-,24+,29+,30+,35+/m0/s1
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UniProtKB/SwissProt

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DrugBank
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PC cid
PC sid
UniChem
Article
PubMed
188n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of IMPDH2 (unknown origin)


Bioorg Med Chem Lett 24: 332-6 (2014)


Article DOI: 10.1016/j.bmcl.2013.11.005
BindingDB Entry DOI: 10.7270/Q2BP05RJ
More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens (Human))
BDBM50494936
PNG
(CHEMBL3098186)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C36H41N7O9/c1-18(9-11-21-28(45)26-22(15-51-36(26)49)19(2)31(21)50-3)10-12-25(44)42-23(13-20-7-5-4-6-8-20)34(48)38-14-24-29(46)30(47)35(52-24)43-17-41-27-32(37)39-16-40-33(27)43/h4-9,16-17,23-24,29-30,35,45-47H,10-15H2,1-3H3,(H,38,48)(H,42,44)(H2,37,39,40)/b18-9+/t23-,24+,29+,30+,35+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
259n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of IMPDH1 (unknown origin)


Bioorg Med Chem Lett 24: 332-6 (2014)


Article DOI: 10.1016/j.bmcl.2013.11.005
BindingDB Entry DOI: 10.7270/Q2BP05RJ
More data for this
Ligand-Target Pair