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BDBM50499808 CHEMBL3741296

SMILES: [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@](C)(NCCC)C(C)C)n3nnc(N)n3)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C

InChI Key: InChIKey=NKCVNFJTHNXBBI-HEVRBMGISA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50499808   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Beta-1,3-glucan synthase


(Candida albicans)		BDBM50499808
PNG
(CHEMBL3741296)
Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@](C)(NCCC)C(C)C)n3nnc(N)n3)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:36|
Show InChI InChI=1S/C40H68N6O4/c1-12-19-42-39(11,25(4)5)22-50-32-29(46-44-34(41)43-45-46)20-40-23-49-21-36(32,8)30(40)14-13-27-28(40)15-16-38(10)31(33(47)48)35(7,26(6)24(2)3)17-18-37(27,38)9/h15,24-27,29-32,42H,12-14,16-23H2,1-11H3,(H2,41,44)(H,47,48)/t26-,27+,29-,30+,31-,32+,35-,36?,37-,38+,39+,40+/m1/s1
UniProtKB/TrEMBL

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AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 11.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs

Bioorg Med Chem Lett 25: 5813-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.011
BindingDB Entry DOI: 10.7270/Q2DF6V64
More data for this
Ligand-Target Pair