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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Isochorismate synthase EntC' and Ligand = 'BDBM50317141'   
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
Isochorismate synthase EntC


(Escherichia coli (strain K12))		BDBM50317141
PNG
(2-(3-((4S)-5-(2-(6-(3-amino-3-oxopropyl)dibenzo[b,...)
Show SMILES CC(C(=O)N[C@@H](CCCNC(=O)c1cccc(OCC(O)=O)c1)C(=O)NCCc1cccc2c3cccc(CCC(N)=O)c3oc12)c1ccc(cc1)[N+]([O-])=O |r|
Show InChI InChI=1S/C40H41N5O10/c1-24(25-13-16-29(17-14-25)45(52)53)38(49)44-33(12-5-20-42-39(50)28-8-2-9-30(22-28)54-23-35(47)48)40(51)43-21-19-27-7-4-11-32-31-10-3-6-26(15-18-34(41)46)36(31)55-37(27)32/h2-4,6-11,13-14,16-17,22,24,33H,5,12,15,18-21,23H2,1H3,(H2,41,46)(H,42,50)(H,43,51)(H,44,49)(H,47,48)/t24?,33-/m0/s1
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KEGG

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PC cid
PC sid
UniChem

Similars
Article
PubMed
 1.90E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli K12 IS expressed in Escherichia coli BL21(DE3) by spectrophotometry

J Med Chem 53: 3718-29 (2010)


Article DOI: 10.1021/jm100158v
BindingDB Entry DOI: 10.7270/Q25T3KN4
More data for this
Ligand-Target Pair