BDBM50074687 2-[2-(2-{4-[7-(3-{1-[1-(1-Methoxycarbonyl-2-methyl-propylcarbamoyl)-3-methyl-butylcarbamoyl]-2-methyl-propylcarbamoyl}-propoxy)-naphthalen-2-yloxy]-butyrylamino}-3-methyl-butyrylamino)-4-methyl-pentanoylamino]-3-methyl-butyric acid methyl ester; Dihydrate::CHEMBL412382::methyl (2S)-2-[(2S)-2-[(2S)-2-(4-{[7-(3-{[(1S)-1-{[(1S)-1-{[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}propoxy)naphthalen-2-yl]oxy}butanamido)-3-methylbutanamido]-4-methylpentanamido]-3-methylbutanoate

SMILES COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)cc2c1)C(C)C)C(C)C

InChI Key InChIKey=SVOHWMZXBFVEHY-UHFFFAOYSA-N

Data  2 KI  2 IC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50074687   

TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Université

Curated by ChEMBL
LigandPNGBDBM50074687(methyl (2S)-2-[(2S)-2-[(2S)-2-(4-{[7-(3-{[(1S)-1-{...)
Affinity DataIC50: 2.00E+3nMAssay Description:The compound was tested for HIV-1 protease inhibitory activity against plasmid pET9c-PR expressing HIV-1 protease.More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Université

Curated by ChEMBL
LigandPNGBDBM50074687(methyl (2S)-2-[(2S)-2-[(2S)-2-(4-{[7-(3-{[(1S)-1-{...)
Affinity DataIC50: 3.50E+3nMAssay Description:Inhibition of HIV1 proteaseMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Université

Curated by ChEMBL
LigandPNGBDBM50074687(methyl (2S)-2-[(2S)-2-[(2S)-2-(4-{[7-(3-{[(1S)-1-{...)
Affinity DataKi:  560nMAssay Description:Inhibition of dimerization of HIV1 proteaseMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
TargetProtease(Human immunodeficiency virus type 1)
Paris-Sud University

Curated by ChEMBL
LigandPNGBDBM50074687(methyl (2S)-2-[(2S)-2-[(2S)-2-(4-{[7-(3-{[(1S)-1-{...)
Affinity DataKi:  560nMAssay Description:Inhibition of HIV1 protease dimerization expressed in Escherichia coli Rosetta(DE3) using DABCYL-gamma-abu-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as s...More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/30/2020
Entry Details Article
PubMed