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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Glutathione S-transferase Mu 1' and Ligand = 'BDBM50044547'   
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
Glutathione S-transferase Mu 1


(Mus musculus)		BDBM50044547
PNG
(CHEMBL3314090)
Show SMILES C[C@H](NC(=O)c1cccc(c1)C(=O)N[C@@H](C)C(=O)N\N=C\c1ccc(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)c(c1)[N+]([O-])=O)C(=O)N\N=C\c1ccc(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)c(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C48H56N14O20S2/c1-23(41(69)59-53-17-25-6-10-35(33(14-25)61(79)80)83-21-31(45(73)51-19-39(65)66)57-37(63)12-8-29(49)47(75)76)55-43(71)27-4-3-5-28(16-27)44(72)56-24(2)42(70)60-54-18-26-7-11-36(34(15-26)62(81)82)84-22-32(46(74)52-20-40(67)68)58-38(64)13-9-30(50)48(77)78/h3-7,10-11,14-18,23-24,29-32H,8-9,12-13,19-22,49-50H2,1-2H3,(H,51,73)(H,52,74)(H,55,71)(H,56,72)(H,57,63)(H,58,64)(H,59,69)(H,60,70)(H,65,66)(H,67,68)(H,75,76)(H,77,78)/b53-17+,54-18+/t23-,24-,29-,30-,31-,32-/m0/s1
PDB

UniProtKB/SwissProt

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AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 50n/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Inhibition of mouse GSTM1-1

Bioorg Med Chem 22: 4474-89 (2014)


Article DOI: 10.1016/j.bmc.2014.04.019
BindingDB Entry DOI: 10.7270/Q29K4CW0
More data for this
Ligand-Target Pair