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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 568.5
BDBM50494917

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))
BDBM50494917
PNG
(CHEMBL3098182)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C27H32N6O8/c1-12(4-6-14-20(35)18-15(9-40-27(18)38)13(2)23(14)39-3)5-7-17(34)29-8-16-21(36)22(37)26(41-16)33-11-32-19-24(28)30-10-31-25(19)33/h4,10-11,16,21-22,26,35-37H,5-9H2,1-3H3,(H,29,34)(H2,28,30,31)/b12-4+/t16-,21-,22-,26-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
84n/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))
BDBM50494917
PNG
(CHEMBL3098182)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C27H32N6O8/c1-12(4-6-14-20(35)18-15(9-40-27(18)38)13(2)23(14)39-3)5-7-17(34)29-8-16-21(36)22(37)26(41-16)33-11-32-19-24(28)30-10-31-25(19)33/h4,10-11,16,21-22,26,35-37H,5-9H2,1-3H3,(H,29,34)(H2,28,30,31)/b12-4+/t16-,21-,22-,26-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
265n/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