BDBM8125 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-methylpropyl)sulfonamido]-3-hydroxy-1-phenylbutan-2-yl]carbamate::CHEMBL1323::Darunavir::Darunavir (DRV)::TMC-114::UIC-94017::US10806794, Compound Darunavir

SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1

InChI Key InChIKey=CJBJHOAVZSMMDJ-HEXNFIEUSA-N

Data  59 KI  28 IC50  1 Kd  9 EC50

PDB links: 72 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 8125   

TargetDimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A](Human immunodeficiency virus type 1)
Purdue University

LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataKi:  0.0140nM ΔG°:  -14.8kcal/molepH: 6.4 T: 2°CAssay Description:The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...More data for this Ligand-Target Pair
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Purdue University

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataKi:  0.0160nMAssay Description:Inhibition of HIV1 proteaseMore data for this Ligand-Target Pair
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Purdue University

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataKi:  0.0160nMAssay Description:Inhibition of HIV1 proteaseMore data for this Ligand-Target Pair
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Purdue University

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataKi:  0.0160nMAssay Description:Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...More data for this Ligand-Target Pair
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Purdue University

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataKi:  0.0160nMAssay Description:Inhibition of HIV-1 protease by fluorometric assayMore data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A](Human immunodeficiency virus type 1)
Purdue University

LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataKi:  0.0160nM ΔG°:  -14.7kcal/mole EC50:  1.60nMpH: 6.4 T: 2°CAssay Description:The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...More data for this Ligand-Target Pair
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Purdue University

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataKi:  0.0160nMAssay Description:Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...More data for this Ligand-Target Pair
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Purdue University

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataKi:  0.0160nMAssay Description:Inhibition of HIV1 proteaseMore data for this Ligand-Target Pair
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Purdue University

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataKi:  0.0160nMAssay Description:Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assayMore data for this Ligand-Target Pair
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Purdue University

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataKi:  0.0160nMAssay Description:Inhibition of HIV-1 proteaseMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Purdue University

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataIC50:  1.54E+4nMAssay Description:Inhibition of P-gp in human CMEC/D3 cells using NBD-Aba as substrate after 30 mins by flow cytometric analysisMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Purdue University

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataIC50:  6.60E+3nMAssay Description:Inhibition of P-gp in human CMEC/D3 cells using calcein-AM as substrate after 30 mins by flow cytometric analysisMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Purdue University

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataIC50:  6.00E+4nMAssay Description:Inhibition of P-gp in human 12D7-MDR cells using NBD-Aba as substrate after 30 mins by flow cytometric analysisMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Purdue University

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataIC50:  3.32E+4nMAssay Description:Inhibition of P-gp in human 12D7-MDR cells using calcein-AM as substrate after 30 mins by flow cytometric analysisMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed