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BDBM50323469 (R)-3-((2S,3S)-3-(2-(4-((2-(dimethylamino)ethyl)(methyl)amino)-2,6-dimethylphenoxy)acetamido)-2-hydroxy-4-phenylbutanoyl)-N-((1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5,5-dimethylthiazolidine-4-carboxamide::CHEMBL1208799::KNI-10743

SMILES: CN(C)CCN(C)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c(C)c1

InChI Key: InChIKey=IZETWNQXMIHLNU-IVJJLKHCSA-N

Data: 1 KI

PDB links: 1 PDB ID matches this monomer.

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50323469   
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
Plasmepsin 2


(Plasmodium falciparum)		BDBM50323469
PNG
((R)-3-((2S,3S)-3-(2-(4-((2-(dimethylamino)ethyl)(m...)
Show SMILES CN(C)CCN(C)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c(C)c1 |r|
Show InChI InChI=1S/C40H53N5O6S/c1-25-19-29(44(7)18-17-43(5)6)20-26(2)36(25)51-23-33(47)41-31(21-27-13-9-8-10-14-27)35(48)39(50)45-24-52-40(3,4)37(45)38(49)42-34-30-16-12-11-15-28(30)22-32(34)46/h8-16,19-20,31-32,34-35,37,46,48H,17-18,21-24H2,1-7H3,(H,41,47)(H,42,49)/t31-,32+,34-,35-,37+/m0/s1
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KEGG

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UniProtKB/TrEMBL

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PC cid
PC sid
PDB
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Similars
PDB
Article
PubMed
 0.100n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2

Bioorg Med Chem Lett 20: 4836-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.099
BindingDB Entry DOI: 10.7270/Q2F18ZXQ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)