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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 506.5
BDBM50494927

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
Lanosterol synthase


(Homo sapiens (Human))
BDBM50494927
PNG
(CHEMBL3098165)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r|
Show InChI InChI=1S/C28H30N2O7/c1-15(8-10-19-25(32)24-20(14-37-28(24)35)16(2)26(19)36-3)9-11-23(31)30-22(27(33)34)12-17-13-29-21-7-5-4-6-18(17)21/h4-8,13,22,29,32H,9-12,14H2,1-3H3,(H,30,31)(H,33,34)/b15-8+/t22-/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
56n/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
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))
BDBM50494927
PNG
(CHEMBL3098165)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r|
Show InChI InChI=1S/C28H30N2O7/c1-15(8-10-19-25(32)24-20(14-37-28(24)35)16(2)26(19)36-3)9-11-23(31)30-22(27(33)34)12-17-13-29-21-7-5-4-6-18(17)21/h4-8,13,22,29,32H,9-12,14H2,1-3H3,(H,30,31)(H,33,34)/b15-8+/t22-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
235n/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