BDBM50485492 Grazoprevir::Grazoprevir monohydrate::MK-5172::MK-5172 ANHYDROUS::MK-5172 MONOHYDRATE

SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@H](C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1nc3cc(OC)ccc3nc1CCCCC2)C(C)(C)C

InChI Key InChIKey=OBMNJSNZOWALQB-NCQNOWPTSA-N

Data  5 KI  5 IC50

PDB links: 6 PDB IDs match this monomer.

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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50485492   

TargetGenome polyprotein(Hepacivirus C)
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50485492(Grazoprevir | Grazoprevir monohydrate | MK-5172 | ...)
Affinity DataKi:  0.140nMAssay Description:Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease D168V mutant expressed in Escherichia coli by time-resolved fluorescence ana...More data for this Ligand-Target Pair
TargetGenome polyprotein/Non-structural protein 4A(Hepatitis C virus)
University Of Massachusetts Medical School

Curated by ChEMBL
LigandPNGBDBM50485492(Grazoprevir | Grazoprevir monohydrate | MK-5172 | ...)
Affinity DataKi:  0.200nMAssay Description:Inhibition of HCV GT-1a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate additionMore data for this Ligand-Target Pair
TargetGenome polyprotein(Hepacivirus C)
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50485492(Grazoprevir | Grazoprevir monohydrate | MK-5172 | ...)
Affinity DataKi:  5.30nMAssay Description:Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156T mutant expressed in Escherichia coli by time-resolved fluorescence ana...More data for this Ligand-Target Pair
TargetGenome polyprotein(Hepacivirus C)
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50485492(Grazoprevir | Grazoprevir monohydrate | MK-5172 | ...)
Affinity DataKi:  12nMAssay Description:Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156V mutant expressed in Escherichia coli by time-resolved fluorescence ana...More data for this Ligand-Target Pair
TargetGenome polyprotein/Non-structural protein 4A(Hepatitis C virus)
University Of Massachusetts Medical School

Curated by ChEMBL
LigandPNGBDBM50485492(Grazoprevir | Grazoprevir monohydrate | MK-5172 | ...)
Affinity DataKi:  30nMAssay Description:Inhibition of HCV GT-3a NS3/4a protease using Ac-DE-D(Edans)-EE-Abu-c-[COO]-AS-K(Dabcy1)-NH2 preincubated for 1 hr followed by substrate additionMore data for this Ligand-Target Pair
TargetGenome polyprotein(Hepatitis C Virus)
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50485492(Grazoprevir | Grazoprevir monohydrate | MK-5172 | ...)
Affinity DataIC50:  5.30nMAssay Description:Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...More data for this Ligand-Target Pair
TargetGenome polyprotein(Hepatitis C Virus)
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50485492(Grazoprevir | Grazoprevir monohydrate | MK-5172 | ...)
Affinity DataIC50:  0.0700nMAssay Description:Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...More data for this Ligand-Target Pair
TargetGenome polyprotein(Hepatitis C Virus)
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50485492(Grazoprevir | Grazoprevir monohydrate | MK-5172 | ...)
Affinity DataIC50:  12nMAssay Description:Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...More data for this Ligand-Target Pair
TargetGenome polyprotein/Non-structural protein 4A(Hepatitis C virus)
University Of Massachusetts Medical School

Curated by ChEMBL
LigandPNGBDBM50485492(Grazoprevir | Grazoprevir monohydrate | MK-5172 | ...)
Affinity DataIC50:  2nMAssay Description:Inhibition of Epidermal growth factor receptor autophosphorylation in A431 human epidermoid carcinoma cellsMore data for this Ligand-Target Pair
TargetGenome polyprotein(Hepatitis C Virus)
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50485492(Grazoprevir | Grazoprevir monohydrate | MK-5172 | ...)
Affinity DataIC50:  0.140nMAssay Description:Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...More data for this Ligand-Target Pair