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
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 28 hits for monomerid = 8125   

TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
University Of Massachusetts Medical School

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataIC50:  1.20nMAssay Description:Inhibition of HIV-1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-lle-Val-Gln-Lys (DABCYL)-Arg as substrate preincubated for 20 to 30 mins follo...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 DataIC50:  0.0610nMT: 2°CAssay Description:Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...More data for this Ligand-Target Pair
TargetPotassium voltage-gated channel subfamily H member 2(Homo sapiens (Human))
University Of Oxford

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataIC50:  6.31E+4nMAssay Description:Inhibition of slow delayed inward rectifying potassium current (Iks) in Chinese Hamster Ovary (CHO) cells expressing hKvLQT1/hminK measured using Ion...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetSodium channel protein type 5 subunit alpha(Homo sapiens (Human))
University Of Oxford

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataIC50:  3.98E+4nMAssay Description:Inhibition of slow delayed inward rectifying potassium current (Iks) in Chinese Hamster Ovary (CHO) cells expressing hKvLQT1/hminK measured using Ion...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetPotassium voltage-gated channel subfamily E/KQT member 1(Homo sapiens (Human))
University Of Oxford

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataIC50:  5.01E+4nMAssay Description:Inhibition of transient outward potassium current (Ito) current in Chinese Hamster Ovary (CHO) K1 cells expressing human Kv4.3 measured using IonWork...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetPotassium voltage-gated channel subfamily E/KQT member 1(Homo sapiens (Human))
University Of Oxford

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataIC50:  3.16E+5nMAssay Description:Inhibition of rapid delayed inward rectifying potassium current (IKr) in Chinese hamster ovary (CHO) K1 cells stably expressing hERG measured using I...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetVoltage-dependent L-type calcium channel subunit alpha-1C(Homo sapiens (Human))
University Of Oxford

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataIC50:  1.58E+6nMAssay Description:Inhibition of fast sodium current (INa) in HEK293 cells transfected with human Nav1.5 measured using IonWorks Quattro automated patch clamp platformMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetPotassium voltage-gated channel subfamily H member 2(Homo sapiens (Human))
University Of Oxford

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataIC50:  1.00E+5nMAssay Description:Inhibition of fast sodium current (INa) in HEK293 cells transfected with human Nav1.5 measured using IonWorks Quattro automated patch clamp platformMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetPotassium voltage-gated channel subfamily D member 3(Homo sapiens (Human))
University Of Oxford

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataIC50:  1.00E+5nMAssay Description:Inhibition of fast sodium current (INa) in HEK293 cells transfected with human Nav1.5 measured using IonWorks Quattro automated patch clamp platformMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetSodium channel protein type 5 subunit alpha(Homo sapiens (Human))
University Of Oxford

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataIC50:  1.00E+5nMAssay Description:Inhibition of fast sodium current (INa) in HEK293 cells transfected with human Nav1.5 measured using IonWorks Quattro automated patch clamp platformMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetPotassium voltage-gated channel subfamily H member 2(Homo sapiens (Human))
University Of Oxford

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataIC50:  1.58E+5nMAssay Description:Inhibition of rapid delayed inward rectifying potassium current (IKr) measured using manual patch clamp assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Gilead Sciences

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
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
In DepthDetails ArticlePubMed
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 DataIC50:  0.0600nMAssay Description:Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincuba...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 DataIC50:  0.0130nMAssay Description:Inhibition of GAR transformylase from Lactobacillus caseiMore 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 DataIC50:  1.10nMAssay Description:Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincub...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 DataIC50:  3.80nMAssay Description:Inhibition of Human immunodeficiency virus 1 3B proteaseMore 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 DataIC50:  4nMAssay Description:Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrat...More data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Gilead Sciences

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))
Gilead Sciences

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))
Gilead Sciences

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))
Gilead Sciences

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
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 DataIC50:  0.460nMAssay Description:Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincub...More data for this Ligand-Target Pair
TargetHIV-1 protease(Human immunodeficiency virus)
Nektar Therapeutics

US Patent
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataIC50:  1.5nMAssay Description:Protease inhibitors (PI) are used to treat HIV infection by preventing viral assembly and maturation through the inhibition of HIV-1 protease activit...More data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
University Of Massachusetts Medical School

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataIC50:  2.90nMAssay Description:Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincub...More data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
University Of Massachusetts Medical School

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataIC50:  370nMAssay Description:Inhibition of HIV1 protease by FRET assayMore data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
University Of Massachusetts Medical School

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataIC50:  1.70nMAssay Description:Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assayMore data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
University Of Massachusetts Medical School

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataIC50:  1.5nMAssay Description:Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrat...More data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
University Of Massachusetts Medical School

Curated by ChEMBL
LigandPNGBDBM8125((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Affinity DataIC50:  0.510nMAssay Description:Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincub...More data for this Ligand-Target Pair