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-XGKFQTDJSA-N
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
Found 31 hits for monomerid = 520
Affinity DataIC50: 250nMAssay Description:Antiviral activity as inhibition of human liver microsomal Cytochrome P450 3A4More data for this Ligand-Target Pair
3D Structure (crystal)Affinity DataIC50: 30nMAssay Description:Inhibition of human cytochrome P450 3A4More 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: 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: 1.50E+3nMAssay Description:Inhibition of P-glycoprotein using calcein-AM assay transfected in porcine PBCECMore 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
TargetSolute carrier organic anion transporter family member 2B1(Homo sapiens (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
Affinity DataIC50: 100nMAssay Description:Inhibition of human CYP3A4 in liver microsomesMore data for this Ligand-Target Pair
TargetSolute carrier organic anion transporter family member 1B3(Homo sapiens (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
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
TargetSolute carrier organic anion transporter family member 1B1(Homo sapiens (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
Affinity DataIC50: 2.30E+3nMAssay Description:Inhibition of human CYP2D6More data for this Ligand-Target Pair
Affinity DataIC50: 4.90E+3nMAssay Description:Inhibition of human CYP2C9More data for this Ligand-Target Pair
Affinity DataIC50: 1.27E+4nMAssay Description:Inhibition of human CYP2C19More data for this Ligand-Target Pair
Affinity DataIC50: >2.50E+4nMAssay Description:Inhibition of human CYP1A2More data for this Ligand-Target Pair
TargetBroad substrate specificity ATP-binding cassette transporter ABCG2(Homo sapiens (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
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
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
TargetMultidrug and toxin extrusion protein 2(Homo sapiens (Human))
University Of California
Curated by ChEMBL
University Of California
Curated by ChEMBL
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
TargetMultidrug and toxin extrusion protein 1(Homo sapiens (Human))
University Of California
Curated by ChEMBL
University Of California
Curated by ChEMBL
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
TargetMultidrug and toxin extrusion protein 2(Homo sapiens (Human))
University Of California
Curated by ChEMBL
University Of California
Curated by ChEMBL
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
TargetSolute carrier family 22 member 3(Homo sapiens (Human))
University Of California
Curated by ChEMBL
University Of California
Curated by ChEMBL
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
TargetSolute carrier family 22 member 1(Homo sapiens (Human))
University Of California
Curated by ChEMBL
University Of California
Curated by ChEMBL
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
TargetSolute carrier family 22 member 2(Homo sapiens (Human))
University Of California
Curated by ChEMBL
University Of California
Curated by ChEMBL
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
TargetMultidrug and toxin extrusion protein 1(Homo sapiens (Human))
University Of California
Curated by ChEMBL
University Of California
Curated by ChEMBL
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
TargetMultidrug and toxin extrusion protein 1(Homo sapiens (Human))
University Of California
Curated by ChEMBL
University Of California
Curated by ChEMBL
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: 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: 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: 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: 50nMAssay Description:Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinolineMore 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
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
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°: -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
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°: -13.7kcal/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
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
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
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
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
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 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 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