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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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 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:  0.0160nM 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
TargetGag-Pol polyprotein [489-892](Human immunodeficiency virus)
Massachusetts Institute of Technology

LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataEC50:  0.25nMAssay Description:Drug susceptibility assays were carried out by Monogram Bioscience against wild-type HIV-1 control and patient-derived strains of wild-type HIV-1 fro...More data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-892,N526H,R530K,V566I,I582L,V648I,Q690K,I723V,C750S,T788A,Q795E,T874A,V881I,P882Q](Human immunodeficiency virus)
Massachusetts Institute of Technology

LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataEC50:  0.150nMAssay Description:Drug susceptibility assays were carried out by Monogram Bioscience against wild-type HIV-1 control and patient-derived strains of wild-type HIV-1 fro...More data for this Ligand-Target Pair
TargetHIV WT-C pol protein (wild-type clade C)(Human immunodeficiency virus)
Massachusetts Institute of Technology

LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataEC50:  0.180nMAssay Description:Drug susceptibility assays were carried out by Monogram Bioscience against wild-type HIV-1 control and patient-derived strains of wild-type HIV-1 fro...More data for this Ligand-Target Pair
TargetMDRC4(Human immunodeficiency virus)
Massachusetts Institute of Technology

LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataEC50:  0.600nMAssay Description:Drug susceptibility assays were carried out by Monogram Bioscience against wild-type HIV-1 control and patient-derived strains of wild-type HIV-1 fro...More data for this Ligand-Target Pair
TargetMDR1(Human immunodeficiency virus)
Massachusetts Institute of Technology

LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataEC50:  0.230nMAssay Description:Drug susceptibility assays were carried out by Monogram Bioscience against wild-type HIV-1 control and patient-derived strains of wild-type HIV-1 fro...More data for this Ligand-Target Pair
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataEC50:  13nMAssay Description:Inhibition of DRV-resistant protease V32I/L33F/I54M/V82I mutant in HIV1 transfected in 293T cells after 48 hrs by lentiviral vector-based luciferase ...More data for this Ligand-Target Pair
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Sanford-Burnham Medical Research Institute

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataEC50:  112nMAssay Description:Inhibition of DRV-resistant protease V32I/L33F/I54M/I84V mutant in HIV1 transfected in 293T cells after 48 hrs by lentiviral vector-based luciferase ...More data for this Ligand-Target Pair
TargetHIV WT-A pol protein (wild-type clade A)(Human immunodeficiency virus)
Massachusetts Institute of Technology

LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataEC50:  0.300nMAssay Description:Drug susceptibility assays were carried out by Monogram Bioscience against wild-type HIV-1 control and patient-derived strains of wild-type HIV-1 fro...More data for this Ligand-Target Pair