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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Squalene synthase' and Ligand = 'BDBM50033200'   
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
Squalene synthase


(Rattus norvegicus)
BDBM50033200
PNG
((1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(=C)[C@H]([C@H](C)Cc3ccccc3)C(C)=O)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)c1nc(C)no1)C(O)=O |TLB:39:38:33:12.13,48:38:33:12.13,14:13:33:38.40.41,THB:42:40:33:12.13,11:12:33:38.40.41|
Show InChI InChI=1S/C37H48N2O12/c1-8-20(2)18-21(3)14-15-27(41)48-30-29(42)35(17-16-22(4)28(24(6)40)23(5)19-26-12-10-9-11-13-26)49-31(32-38-25(7)39-50-32)36(47,33(43)44)37(30,51-35)34(45)46/h9-15,20-21,23,28-31,42,47H,4,8,16-19H2,1-3,5-7H3,(H,43,44)(H,45,46)/b15-14+/t20-,21+,23+,28+,29+,30+,31+,35-,36+,37-/m0/s1
PDB
MMDB

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PC sid
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Similars

PubMed
n/an/a 72n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against Squalene synthase in rat


J Med Chem 38: 3502-13 (1995)


BindingDB Entry DOI: 10.7270/Q2M61J99
More data for this
Ligand-Target Pair