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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 667.7
BDBM50494909

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))
BDBM50494909
PNG
(CHEMBL3098183)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)N[C@@H](C(C)C)C(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C32H41N7O9/c1-14(2)22(30(44)34-10-19-25(42)26(43)31(48-19)39-13-37-23-28(33)35-12-36-29(23)39)38-20(40)9-7-15(3)6-8-17-24(41)21-18(11-47-32(21)45)16(4)27(17)46-5/h6,12-14,19,22,25-26,31,41-43H,7-11H2,1-5H3,(H,34,44)(H,38,40)(H2,33,35,36)/b15-6+/t19-,22+,25-,26-,31-/m1/s1
PDB
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
19n/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))
BDBM50494909
PNG
(CHEMBL3098183)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)N[C@@H](C(C)C)C(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C32H41N7O9/c1-14(2)22(30(44)34-10-19-25(42)26(43)31(48-19)39-13-37-23-28(33)35-12-36-29(23)39)38-20(40)9-7-15(3)6-8-17-24(41)21-18(11-47-32(21)45)16(4)27(17)46-5/h6,12-14,19,22,25-26,31,41-43H,7-11H2,1-5H3,(H,34,44)(H,38,40)(H2,33,35,36)/b15-6+/t19-,22+,25-,26-,31-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
70n/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