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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 754.7
BDBM50494919

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))
BDBM50494919
PNG
(CHEMBL3098166)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C38H42N8O9/c1-18(8-10-22-30(48)28-23(15-54-38(28)52)19(2)33(22)53-3)9-11-27(47)45-25(12-20-13-40-24-7-5-4-6-21(20)24)36(51)41-14-26-31(49)32(50)37(55-26)46-17-44-29-34(39)42-16-43-35(29)46/h4-8,13,16-17,25-26,31-32,37,40,48-50H,9-12,14-15H2,1-3H3,(H,41,51)(H,45,47)(H2,39,42,43)/b18-8+/t25-,26+,31+,32+,37+/m0/s1
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
164n/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))
BDBM50494919
PNG
(CHEMBL3098166)
Show SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C38H42N8O9/c1-18(8-10-22-30(48)28-23(15-54-38(28)52)19(2)33(22)53-3)9-11-27(47)45-25(12-20-13-40-24-7-5-4-6-21(20)24)36(51)41-14-26-31(49)32(50)37(55-26)46-17-44-29-34(39)42-16-43-35(29)46/h4-8,13,16-17,25-26,31-32,37,40,48-50H,9-12,14-15H2,1-3H3,(H,41,51)(H,45,47)(H2,39,42,43)/b18-8+/t25-,26+,31+,32+,37+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
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