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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 465.5
BDBM50494931

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))
BDBM50494931
PNG
(CHEMBL3098174)
Show SMILES COC(=O)[C@H](CCSC)NC(=O)CC\C(C)=C\Cc1c(O)c2C(=O)OCc2c(C)c1OC |r|
Show InChI InChI=1S/C23H31NO7S/c1-13(7-9-18(25)24-17(10-11-32-5)22(27)30-4)6-8-15-20(26)19-16(12-31-23(19)28)14(2)21(15)29-3/h6,17,26H,7-12H2,1-5H3,(H,24,25)/b13-6+/t17-/m0/s1
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MMDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
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AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
147n/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))
BDBM50494931
PNG
(CHEMBL3098174)
Show SMILES COC(=O)[C@H](CCSC)NC(=O)CC\C(C)=C\Cc1c(O)c2C(=O)OCc2c(C)c1OC |r|
Show InChI InChI=1S/C23H31NO7S/c1-13(7-9-18(25)24-17(10-11-32-5)22(27)30-4)6-8-15-20(26)19-16(12-31-23(19)28)14(2)21(15)29-3/h6,17,26H,7-12H2,1-5H3,(H,24,25)/b13-6+/t17-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
2.20E+3n/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