BDBM517 (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide::CHEMBL115::Crixivan::INDINAVIR SULFATE::Indinavir::Indinavir, 19::L-735, 524::MK639
SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
InChI Key InChIKey=CBVCZFGXHXORBI-UHFFFAOYSA-N
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
Found 107 hits for monomerid = 517
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
University of Pennsylvania
University of Pennsylvania
Affinity DataIC50: 0.360nMpH: 5.5 T: 2°CAssay Description:All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587,Q496K](Human immunodeficiency virus type 1)
Merck Research Laboratories
Merck Research Laboratories
Affinity DataIC50: 0.590nMpH: 5.5 T: 2°CAssay 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 ...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587,Q496K](Human immunodeficiency virus type 1)
Merck Research Laboratories
Merck Research Laboratories
Affinity DataIC50: 0.600nMpH: 5.5 T: 2°CAssay 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 ...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587,Q496K,L499I,M525I,N526D,M535I,R546K,L552P,A560V,G562S,I573V,L579M,I582L](Human immunodeficiency virus type 1)
Merck Research Laboratories
Merck Research Laboratories
Affinity DataIC50: 61nMAssay 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 ...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587,Q496K](Human immunodeficiency virus type 1)
Merck Research Laboratories
Merck Research Laboratories
Affinity DataIC50: 0.600nMpH: 5.5 T: 2°CAssay 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 ...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587,Q496K,L499I,M535I,I543V,Q547E,L552P,I553V,V566I,V571F,I573V,L579M,I582L](Human immunodeficiency virus type 1)
Merck Research Laboratories
Merck Research Laboratories
Affinity DataIC50: 61.2nMAssay 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 ...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587,Q496K,L499I,M525I,N526D,M535I,R546K,L552P,A560V,G562S,I573V,L579M,I582L](Human immunodeficiency virus type 1)
Merck Research Laboratories
Merck Research Laboratories
Affinity DataIC50: 43.6nMAssay 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 ...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587,Q496K,L499I,N526S,R530K,M535I,I543V,I551V,L552P,A560V,V566I,V571A,L579M,I582L](Human immunodeficiency virus type 1)
Merck Research Laboratories
Merck Research Laboratories
Affinity DataIC50: 20.1nMAssay 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 ...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587,Q496K](Human immunodeficiency virus type 1)
Merck Research Laboratories
Merck Research Laboratories
Affinity DataIC50: 0.600nMpH: 5.5 T: 2°CAssay 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 ...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587,Q496K,L499I,M535I,I543V,Q547E,L552P,I553V,V566I,V571F,I573V,L579M,I582L](Human immunodeficiency virus type 1)
Merck Research Laboratories
Merck Research Laboratories
Affinity DataIC50: 61.2nMpH: 5.5 T: 2°CAssay 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 ...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587,Q496K,L499I,M525I,N526D,M535I,R546K,L552P,A560V,G562S,I573V,L579M,I582L](Human immunodeficiency virus type 1)
Merck Research Laboratories
Merck Research Laboratories
Affinity DataIC50: 43.6nMpH: 5.5 T: 2°CAssay 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 ...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587,Q496K,L499I,N526S,R530K,M535I,I543V,I551V,L552P,A560V,V566I,V571A,L579M,I582L](Human immunodeficiency virus type 1)
Merck Research Laboratories
Merck Research Laboratories
Affinity DataIC50: 20.1nMpH: 5.5 T: 2°CAssay 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 ...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
University of Pennsylvania
University of Pennsylvania
Affinity DataIC50: 0.360nMpH: 5.5 T: 2°CAssay Description:The inhibition of HIV-1 protease activities were measured with peptide hydrolysis assays. The appearance of products and the corresponding loss of su...More data for this Ligand-Target Pair
Affinity DataIC50: 20nMpH: 6.5Assay Description:Enzyme inhibition assay using cyclic ureas to inhibit GAG polyprotein.More data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Uppsala University
Curated by ChEMBL
Uppsala University
Curated by ChEMBL
Affinity DataKon: 0.00158M-1s-1Assay Description:Association rate constant for the interaction between inhibitor and HIV-1 proteaseMore data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Uppsala University
Curated by ChEMBL
Uppsala University
Curated by ChEMBL
Affinity DataIC50: 1.60nMAssay Description:In vitro inhibitory activity against wild type HIV-1 proteaseMore data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Uppsala University
Curated by ChEMBL
Uppsala University
Curated by ChEMBL
Affinity DataIC50: 0.590nMAssay Description:Tested in vitro for the ability to inhibit cleavage of a substrate by the wild type HIV-1 proteaseMore data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Uppsala University
Curated by ChEMBL
Uppsala University
Curated by ChEMBL
Affinity DataIC50: 89nMAssay Description:In vitro inhibitory activity against mutant HIV-1 (A-44)proteaseMore data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Uppsala University
Curated by ChEMBL
Uppsala University
Curated by ChEMBL
Affinity DataIC50: 0.560nMAssay Description:Evaluated for the inhibition of HIV proteaseMore data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Uppsala University
Curated by ChEMBL
Uppsala University
Curated by ChEMBL
Affinity DataIC50: 0.590nMAssay Description:In vitro inhibitory concentration to prevent cleavage of a substrate by the protease enzymeMore data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Uppsala University
Curated by ChEMBL
Uppsala University
Curated by ChEMBL
Affinity DataIC50: 35nMAssay Description:Tested in vitro for potential potency against PI-resistant HIV virus by A-44 mutant enzyme variantMore data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Uppsala University
Curated by ChEMBL
Uppsala University
Curated by ChEMBL
Affinity DataIC50: 0.590nMAssay Description:Inhibitory concentration required to inhibit cleavage of a substrate by the wild-type HIV-1 protease enzymeMore data for this Ligand-Target Pair
Affinity DataIC50: 150nMAssay Description:Inhibition of cytochrome P450 3A4More data for this Ligand-Target Pair
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of cytochrome P450 2D6More data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Uppsala University
Curated by ChEMBL
Uppsala University
Curated by ChEMBL
Affinity DataIC50: 0.600nMAssay Description:Inhibition of wild type HIV proteaseMore data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Uppsala University
Curated by ChEMBL
Uppsala University
Curated by ChEMBL
Affinity DataIC50: 61nMAssay Description:Inhibition of HIV protease of HIV K-60C mutant strainMore data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Uppsala University
Curated by ChEMBL
Uppsala University
Curated by ChEMBL
Affinity DataIC50: 44nMAssay Description:Inhibition of HIV protease of HIV K-60C mutant strainMore data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Uppsala University
Curated by ChEMBL
Uppsala University
Curated by ChEMBL
Affinity DataIC50: 0.410nMAssay Description:Inhibition of Human Immunodeficiency virus-1 proteaseMore data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Uppsala University
Curated by ChEMBL
Uppsala University
Curated by ChEMBL
Affinity DataIC50: 370nMAssay Description:Compound was tested for inhibitory activity against HIV-1 proteaseMore data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Uppsala University
Curated by ChEMBL
Uppsala University
Curated by ChEMBL
Affinity DataIC50: 0.360nMAssay Description:Inhibition of HIV-1 proteaseMore data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Uppsala University
Curated by ChEMBL
Uppsala University
Curated by ChEMBL
Affinity DataIC50: 0.590nMAssay Description:Evaluated for the inhibition of ProteaseMore data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Uppsala University
Curated by ChEMBL
Uppsala University
Curated by ChEMBL
Affinity DataIC50: 0.410nMAssay Description:Inhibition of HIV-1 protease in vitro.More data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Uppsala University
Curated by ChEMBL
Uppsala University
Curated by ChEMBL
Affinity DataIC50: 52nMAssay Description:Inhibition of virion associated RT activity relative to untreated, infected control in PBMC cells infected with HIV-1 237288 strainMore data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Uppsala University
Curated by ChEMBL
Uppsala University
Curated by ChEMBL
Affinity DataIC50: 56nMAssay Description:Inhibition of virion associated RT activity relative to untreated, infected control in MT2 cells infected with HIV-1 237288 strainMore data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Uppsala University
Curated by ChEMBL
Uppsala University
Curated by ChEMBL
Affinity DataKd: 1.07nMAssay Description:Binding affinity for human immunodeficiency virus type 1 proteaseMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Human)
Vanderbilt University School of Medicine
Curated by ChEMBL
Vanderbilt University School of Medicine
Curated by ChEMBL
Affinity DataIC50: 4.40E+4nMAssay Description:TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 5 uM) in Caco-2 cellsMore data for this Ligand-Target Pair
Affinity DataIC50: 5.00E+5nMAssay Description:Inhibition of human MATE2K-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assayMore data for this Ligand-Target Pair
Affinity DataIC50: 7.80E+3nMAssay Description:Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assayMore data for this Ligand-Target Pair
Affinity DataIC50: 7.80E+3nMAssay Description:Inhibition of human MATE2K-mediated ASP+ uptake expressed in HEK293 cells up to 500 uM after 1.5 mins by fluorescence assayMore data for this Ligand-Target Pair
Affinity DataIC50: 5.00E+5nMAssay Description:Inhibition of human OCT3-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assayMore data for this Ligand-Target Pair
Affinity DataIC50: 2.08E+5nMAssay Description:Inhibition of human OCT1-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assayMore data for this Ligand-Target Pair
Affinity DataIC50: 1.42E+5nMAssay Description:Inhibition of human OCT2-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assayMore data for this Ligand-Target Pair
Affinity DataIC50: 1.90E+3nMAssay Description:Inhibition of human MATE1-mediated [14]-metformin uptake expressed in polarized MDCK2 cells after 5 mins by liquid scintillation counting analysisMore data for this Ligand-Target Pair
Affinity DataIC50: 1.70E+3nMAssay Description:Inhibition of human MATE1-mediated [14]-metformin uptake expressed in HEK293 cells after 1.5 mins by scintillation counting analysisMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Human)
Vanderbilt University School of Medicine
Curated by ChEMBL
Vanderbilt University School of Medicine
Curated by ChEMBL
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of human MDR1-dependent accumulation of calcein-AM expressed in MDCK2 cellsMore data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587,V571I](Human immunodeficiency virus type 1)
Merck Research Laboratories
Merck Research Laboratories
Affinity DataKi: 0.0520nM ΔG°: -14.3kcal/molepH: 5.5 T: 2°CAssay 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 ...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A](Human immunodeficiency virus type 1)
Glaxosmithkline
Glaxosmithkline
Affinity DataKi: 0.0700nM ΔG°: -13.8kcal/molepH: 6.4 T: 2°CAssay Description:The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587,L565M](Human immunodeficiency virus type 1)
Merck Research Laboratories
Merck Research Laboratories
Affinity DataKi: 0.114nM ΔG°: -13.8kcal/molepH: 5.5 T: 2°CAssay 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 ...More data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Uppsala University
Curated by ChEMBL
Uppsala University
Curated by ChEMBL
Affinity DataKi: 0.240nMAssay Description:Dissociation constant obtained by inhibition of Wild-type proteaseMore data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Uppsala University
Curated by ChEMBL
Uppsala University
Curated by ChEMBL
Affinity DataKi: 0.280nMAssay Description:Inhibitory activity against HIV-1 proteaseMore data for this Ligand-Target Pair
Activity Spreadsheet -- ITC Data from BindingDB
Found 18 hits for monomerid = 517
ITC DataΔG°: -11.8kcal/mole −TΔS°: -15.7kcal/mole ΔH°: 3.89kcal/mole
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
CellHIV-1 Protease Mutant (V82F/I84V)(Human immunodeficiency virus type 1)
The Johns Hopkins University
The Johns Hopkins University
ITC DataΔG°: -9.19kcal/mole −TΔS°: -15.1kcal/mole ΔH°: 5.89kcal/mole
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -12.4kcal/mole −TΔS°: -14.2kcal/mole ΔH°: 1.80kcal/mole logk: 1.30E+9
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -9.28kcal/mole −TΔS°: -17.7kcal/mole ΔH°: 8.39kcal/mole logk: 6.50E+6
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -10.4kcal/mole −TΔS°: -16.8kcal/mole ΔH°: 6.39kcal/mole logk: 4.50E+7
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
CellHIV-1 Protease Mutant (V82A/I84V)(Human immunodeficiency virus type 1)
The Johns Hopkins University
The Johns Hopkins University
ITC DataΔG°: -10.8kcal/mole −TΔS°: -14.5kcal/mole ΔH°: 3.69kcal/mole logk: 8.50E+7
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
CellHIV-1 Protease Mutant (M46I/I54V)(Human immunodeficiency virus type 1)
The Johns Hopkins University
The Johns Hopkins University
ITC DataΔG°: -12.2kcal/mole −TΔS°: -15.7kcal/mole ΔH°: 3.49kcal/mole logk: 8.90E+8
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
CellHIV-1 Protease Mutant (L10I/L90M)(Human immunodeficiency virus type 1)
The Johns Hopkins University
The Johns Hopkins University
ITC DataΔG°: -11.8kcal/mole −TΔS°: -14.8kcal/mole ΔH°: 3.00kcal/mole logk: 4.30E+8
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -12.7kcal/mole −TΔS°: -14.8kcal/mole ΔH°: 2.10kcal/mole logk: 2.08E+9
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -12.1kcal/mole −TΔS°: -14.5kcal/mole ΔH°: 2.40kcal/mole logk: 7.09E+8
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -11.6kcal/mole −TΔS°: -14.2kcal/mole ΔH°: 2.60kcal/mole logk: 3.13E+8
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
CellHIV-1 Protease B Subtype Mutant (V82F/I84V)(Human immunodeficiency virus type 1)
The Johns Hopkins University
The Johns Hopkins University
ITC DataΔG°: -10.2kcal/mole −TΔS°: -13.7kcal/mole ΔH°: 3.49kcal/mole logk: 3.13E+7
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
CellHIV-1 Protease C Subtype Mutant (V82F/I84V)(Human immunodeficiency virus type 1)
The Johns Hopkins University
The Johns Hopkins University
ITC DataΔG°: -9.48kcal/mole −TΔS°: -12.6kcal/mole ΔH°: 3.09kcal/mole logk: 1.00E+7
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
CellHIV-1 Protease A Subtype Mutant (V82F/I84V)(Human immunodeficiency virus type 1)
The Johns Hopkins University
The Johns Hopkins University
ITC DataΔG°: -9.19kcal/mole −TΔS°: -12.1kcal/mole ΔH°: 2.90kcal/mole logk: 5.20E+6
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -7.79kcal/mole −TΔS°: -13.4kcal/mole ΔH°: 5.59kcal/mole logk: 5.26E+5
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -11.9kcal/mole −TΔS°: -15.5kcal/mole ΔH°: 3.59kcal/mole logk: 5.56E+8
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -8.54kcal/mole −TΔS°: -14.7kcal/mole ΔH°: 6.15kcal/mole logk: 1.86E+6
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -12.7kcal/mole −TΔS°: -14.8kcal/mole ΔH°: 2.10kcal/mole logk: 2.08E+9
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C