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BDBM1042 Hydroxyethylene dipeptide isostere 34::tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-{[4-(methylsulfanyl)phenyl]methyl}-1-phenylpentan-2-yl]carbamate

SMILES: [H][C@@]1(NC(=O)[C@@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(SC)cc2)[C@H](O)Cc2ccccc12

InChI Key: InChIKey=YQGGCSWNCZJMOG-QQUXCFAXSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 1042   
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
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM1042
PNG
(Hydroxyethylene dipeptide isostere 34 | tert-butyl...)
Show SMILES [H][C@@]1(NC(=O)[C@@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(SC)cc2)[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C34H42N2O5S/c1-34(2,3)41-33(40)35-28(19-22-10-6-5-7-11-22)29(37)21-25(18-23-14-16-26(42-4)17-15-23)32(39)36-31-27-13-9-8-12-24(27)20-30(31)38/h5-17,25,28-31,37-38H,18-21H2,1-4H3,(H,35,40)(H,36,39)/t25-,28+,29+,30-,31+/m1/s1
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MMDB

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PC cid
PC sid
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Similars
Article
PubMed
n/an/a 0.220n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...

J Med Chem 35: 1702-9 (1992)


Article DOI: 10.1021/jm00088a004
BindingDB Entry DOI: 10.7270/Q2N877ZC
More data for this
Ligand-Target Pair