BDBM520 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-3-methyl-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}butanamido]-1,6-diphenylhexan-2-yl]carbamate::ABT-538::CHEMBL163::Norvir::RTV::Ritonavir
SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChI Key InChIKey=NCDNCNXCDXHOMX-UHFFFAOYSA-N
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
Found 85 hits for monomerid = 520
Affinity DataIC50: 1.20E+4nMAssay Description:Inhibition of P-glycoprotein, human L-MDR1 expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assayMore data for this Ligand-Target Pair
Affinity DataIC50: 1.27E+4nMAssay Description:Inhibition of human CYP2C19More data for this Ligand-Target Pair
Affinity DataIC50: 2.30E+3nMAssay Description:Inhibition of human CYP2D6More data for this Ligand-Target Pair
TargetSolute carrier organic anion transporter family member 1B1(Human)
Uppsala University
Curated by ChEMBL
Uppsala University
Curated by ChEMBL
Affinity DataIC50: 1.30E+3nMAssay Description:Inhibition of human liver OATP1B1 expressed in HEK293 Flp-In cells assessed as reduction in E17-betaG uptake by scintillation countingMore data for this Ligand-Target Pair
TargetSolute carrier organic anion transporter family member 1B3(Human)
Uppsala University
Curated by ChEMBL
Uppsala University
Curated by ChEMBL
Affinity DataIC50: 4.40E+3nMAssay Description:Inhibition of human liver OATP1B3 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E17-betaG uptake incubated for 5 mins by scintillatio...More data for this Ligand-Target Pair
TargetSolute carrier organic anion transporter family member 2B1(Human)
Uppsala University
Curated by ChEMBL
Uppsala University
Curated by ChEMBL
Affinity DataIC50: 6.10E+3nMAssay Description:Inhibition of human liver OATP2B1 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E3S uptake incubated for 5 mins by scintillation coun...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 DataKd: 0.600nMAssay Description:Binding affinity for human immunodeficiency virus type 1 proteaseMore data for this Ligand-Target Pair
Affinity DataIC50: 5.00E+4nMAssay Description:Inhibition of P-glycoprotein, mouse L-mdr1a expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assayMore data for this Ligand-Target Pair
Affinity DataIC50: 1.50E+3nMAssay Description:Inhibition of P-glycoprotein using calcein-AM assay transfected in porcine PBCECMore data for this Ligand-Target Pair
Affinity DataIC50: 4.90E+3nMAssay Description:Inhibition of human CYP2C9More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Abbott Laboratories
Abbott Laboratories
Affinity DataIC50: 67nMpH: 4.5 T: 2°CAssay Description:HIV-1 protease inhibition was measured by a fluorescence assay using recombinant HIV-1 protease. The reactions were initiated by the addition of 1 nM...More data for this Ligand-Target Pair
Affinity DataIC50: 5.00E+4nMAssay Description:Inhibition of P-glycoprotein, mouse L-mdr1b expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assayMore data for this Ligand-Target Pair
Affinity DataIC50: 30nMAssay Description:Inhibition of human cytochrome P450 3A4More data for this Ligand-Target Pair
Affinity DataIC50: 2.00E+3nMAssay Description:Inhibition of human CYP2B6 in human liver microsomesMore data for this Ligand-Target Pair
Affinity DataIC50: 50nMAssay Description:Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinolineMore data for this Ligand-Target Pair
Affinity DataIC50: 250nMAssay Description:Antiviral activity as inhibition of human liver microsomal Cytochrome P450 3A4More 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: 0.00216M-1s-1Assay Description:Association rate constant for the interaction between inhibitor and HIV-1 proteaseMore data for this Ligand-Target Pair
Affinity DataIC50: 3.39E+4nMAssay 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: 100nMAssay Description:Inhibition of human CYP3A4 in liver microsomesMore data for this Ligand-Target Pair
Affinity DataIC50: 1.57E+4nMAssay Description:TP_TRANSPORTER: inhibition of cyclosporin A uptake (cyclosporin A: 10 uM) in MDR1-expressing LLC-PK1 cellsMore data for this Ligand-Target Pair
Affinity DataIC50: 1.20E+4nMAssay Description:TP_TRANSPORTER: inhibition of Calcein-AM efflux in MDR1-expressing LLC-PK1 cellsMore data for this Ligand-Target Pair
Affinity DataIC50: 3.96E+4nMAssay Description:Inhibition of human MDR1-dependent accumulation of calcein-AM expressed in MDCK2 cellsMore data for this Ligand-Target Pair
Affinity DataIC50: 80nMAssay 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
Affinity DataIC50: 2.10E+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: 2.48E+4nMAssay 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: 2.50E+4nMAssay Description:Inhibition of human CYP1A2More data for this Ligand-Target Pair
Affinity DataIC50: 3.00E+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: 4.40E+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: 4.40E+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: 2.37E+4nMAssay 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: 550nMAssay Description:Inhibition of C-terminal His-tagged wild type CYP3A4 (unknown origin)-mediated hydroxylation of 7-benzyloxy-4-trifluoromethylcoumarin expressed in Es...More data for this Ligand-Target Pair
Affinity DataIC50: 3.80E+3nMAssay Description:TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 5 uM) in Caco-2 cellsMore data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Human)
University of Washington
Curated by ChEMBL
University of Washington
Curated by ChEMBL
Affinity DataIC50: 1.95E+4nMAssay Description:TP_TRANSPORTER: increase in mitoxantrone intracellular accumulation in BCRP-expressing HEK cellsMore 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: 0.0150nMAssay Description:Tested for inhibitor binding of wild-type HIV PRMore 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: 0.0150nMAssay Description:Inhibition constant of ritonavir towards HIV protease was determinedMore 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: 0.0200nMAssay Description:Inhibitory activity against purified HIV proteaseMore 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: 0.0200nM ΔG°: -14.6kcal/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,Q496K](Human immunodeficiency virus type 1)
The Johns Hopkins University
The Johns Hopkins University
Affinity DataKi: 0.0270nM ΔG°: -14.4kcal/molepH: 5.0 T: 2°CAssay Description:Protease activity was determined by following the increase in fluorescence with hydrolysis of the fluorogenic substrate Arg-Glu(EDANS)-Ser-Gln-Asn-Ty...More data for this Ligand-Target Pair
Affinity DataKi: 0.0600nMAssay Description:Inhibition assay using HIV protease and Sulfonamide compounds.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: 0.0620nMAssay 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: 0.120nMAssay Description:Tested for inhibitor binding of D25N/V82A mutant of HIV PRMore data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599,M537I](Human immunodeficiency virus type 1)
University of Florida College of Medicine
University of Florida College of Medicine
Affinity DataKi: 0.150nM ΔG°: -13.9kcal/molepH: 4.7 T: 2°CAssay Description:The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate.More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [482-580,I502K,I528M,T553A](Human immunodeficiency virus type 1)
Johnson & Johnson Pharmaceutical
Johnson & Johnson Pharmaceutical
Affinity DataKi: 0.200nM ΔG°: -13.8kcal/molepH: 4.7 T: 2°CAssay Description:The inhibition constants Ki were determined by monitoring the inhibition of hydrolysis of the chromogenic substrate using a Hewlett-Packard 8452A spe...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A,D531N](Human immunodeficiency virus type 1)
University of Florida College of Medicine
University of Florida College of Medicine
Affinity DataKi: 0.230nM ΔG°: -13.7kcal/molepH: 4.7 T: 2°CAssay Description:The inhibition constant, Ki was determined by monitoring the competitive inhibition of the hydrolysis of the chromogenic substrate.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: 0.370nMAssay Description:Binding affinity to inhibit the purified 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 DataKi: 0.370nMAssay Description: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 DataKi: 0.370nMAssay Description:Affinity against 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 DataKi: 0.370nMAssay Description:Binding affinity for HIV -1 ProteaseMore data for this Ligand-Target Pair
Affinity DataKi: 0.370nMpH: 5.5Assay Description:Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [491-589,Q498K,D521N,V555I,N579D](Human immunodeficiency virus type 1)
University of Massachusetts Medical School
University of Massachusetts Medical School
Affinity DataKi: 0.460nMAssay Description:HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...More data for this Ligand-Target Pair
Activity Spreadsheet -- ITC Data from BindingDB
Found 18 hits for monomerid = 520
ITC DataΔG°: -13.5kcal/mole −TΔS°: -11.2kcal/mole ΔH°: -2.30kcal/mole
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -9.98kcal/mole −TΔS°: -10.5kcal/mole ΔH°: 0.499kcal/mole
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -13.7kcal/mole −TΔS°: -9.39kcal/mole ΔH°: -4.29kcal/mole logk: 1.00E+10
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -9.28kcal/mole −TΔS°: -12.2kcal/mole ΔH°: 2.90kcal/mole logk: 6.70E+6
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -10.7kcal/mole −TΔS°: -14.0kcal/mole ΔH°: 3.29kcal/mole logk: 7.40E+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°: -11.9kcal/mole −TΔS°: -8.29kcal/mole ΔH°: -3.59kcal/mole logk: 5.00E+8
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°: -12.8kcal/mole −TΔS°: -13.7kcal/mole ΔH°: 0.899kcal/mole logk: 2.30E+9
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°: -12.9kcal/mole −TΔS°: -10.1kcal/mole ΔH°: -2.80kcal/mole logk: 2.70E+9
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -14.4kcal/mole −TΔS°: -10.7kcal/mole ΔH°: -3.69kcal/mole logk: 3.41E+10
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -13.4kcal/mole −TΔS°: -10.3kcal/mole ΔH°: -3.09kcal/mole logk: 6.25E+9
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -13.2kcal/mole −TΔS°: -10.3kcal/mole ΔH°: -2.90kcal/mole logk: 4.50E+9
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°: -10.9kcal/mole −TΔS°: -10.2kcal/mole ΔH°: -0.699kcal/mole logk: 8.92E+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°: -9.78kcal/mole −TΔS°: -8.69kcal/mole ΔH°: -1.10kcal/mole logk: 1.61E+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°: -9.68kcal/mole −TΔS°: -8.49kcal/mole ΔH°: -1.20kcal/mole logk: 1.20E+7
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -7.69kcal/mole −TΔS°: -1.40kcal/mole ΔH°: -6.29kcal/mole logk: 4.40E+5
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -12.0kcal/mole −TΔS°: -12.0kcal/mole ΔH°: 0.0200kcal/mole logk: 6.25E+8
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -8.79kcal/mole −TΔS°: -6.49kcal/mole ΔH°: -2.30kcal/mole logk: 2.67E+6
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C
ITC DataΔG°: -14.4kcal/mole −TΔS°: -10.7kcal/mole ΔH°: -3.69kcal/mole logk: 3.33E+10
pH: 5.0 T: 25.00°C
pH: 5.0 T: 25.00°C