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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: 56 KI  25 IC50  1 Kd  9 EC50

PDB links: 72 PDB IDs match this monomer.

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 90 hits for monomerid = 8125   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.000200n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease by FRET assay


J Med Chem 55: 6328-41 (2012)


Article DOI: 10.1021/jm300238h
BindingDB Entry DOI: 10.7270/Q28G8PKV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.00100n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease I50V, A71V mutant by FRET assay


J Med Chem 55: 6328-41 (2012)


Article DOI: 10.1021/jm300238h
BindingDB Entry DOI: 10.7270/Q28G8PKV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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<0.00100n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease L10F/L19I/K20R/L33F/E35D/M36I/R41K/F53L/I54V/L63P/H69K/A71V/T74P/I84V/L89M/L90M/I93L mutant expressed in Esch...


J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.00400n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease L10I, G48V, I54V, L63P and V82A mutant by FRET assay


J Med Chem 55: 6328-41 (2012)


Article DOI: 10.1021/jm300238h
BindingDB Entry DOI: 10.7270/Q28G8PKV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.00430n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease A71V/V82T/I84V mutant expressed in Escherichia coli by spectrophotometric assay


J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease (Wt)


(Human immunodeficiency virus)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.00500 -15.4n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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<0.00500n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HIV1 NL4-3 protease expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage ...


J Med Chem 63: 8296-8313 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00529
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.00530n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of wild-type HIV1 BH10 protease expressed in Escherichia coli by spectrophotometric assay


J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.00800n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease by FRET


J Med Chem 53: 7699-708 (2010)


Article DOI: 10.1021/jm1008743
BindingDB Entry DOI: 10.7270/Q2BZ68WM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.00800n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Binding affinity to wild type HIV1 protease


J Med Chem 59: 2849-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00497
BindingDB Entry DOI: 10.7270/Q2JH3P3H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.0110n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease D30N/N88D mutant expressed in Escherichia coli by spectrophotometric assay


J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.0140 -14.8n/an/an/an/an/a6.425



Purdue University



Assay 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...


J Med Chem 49: 5252-61 (2006)


Article DOI: 10.1021/jm060561m
BindingDB Entry DOI: 10.7270/Q23R0R41
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.0160 -14.7n/an/a 1.60n/an/a6.425



Purdue University



Assay 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...


J Med Chem 52: 7689-705 (2009)


Article DOI: 10.1021/jm900695w
BindingDB Entry DOI: 10.7270/Q2G44NN7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease M2


(Human immunodeficiency virus)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.0240 -14.5n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease M1


(Human immunodeficiency virus)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.0250 -14.5n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.0250n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HIV1 NL4-3 protease I84V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protea...


J Med Chem 63: 8296-8313 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00529
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.0250n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HIV1 NL4-3 protease I84V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing natura...


J Med Chem 62: 8062-8079 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00838
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.0270n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease L10I, L63P, A71V, G73S, I84V, L90M mutant by FRET assay


J Med Chem 55: 6328-41 (2012)


Article DOI: 10.1021/jm300238h
BindingDB Entry DOI: 10.7270/Q28G8PKV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant (L90M)


(Human immunodeficiency virus type 1)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.0300n/an/an/an/an/an/an/an/a



Georgia State University



Assay Description
The inhibition assays were performed in microtiter plate wells by mixing enzyme and fluorescent peptide substrate in the presence of inhibitor compou...


J Med Chem 49: 1379-87 (2006)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q20C4T0V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.0320n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease M46I/A71V/V82T/I84V mutant expressed in Escherichia coli by spectrophotometric assay


J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.0750n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing n...


J Med Chem 62: 8062-8079 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00838
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.0750n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing p...


J Med Chem 63: 8296-8313 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00529
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.220 -13.7n/an/an/an/an/a5.637



Georgia State University



Assay Description
The inhibition assays were performed in microtiter plate wells by mixing enzyme and fluorescent peptide substrate in the presence of inhibitor compou...


J Med Chem 49: 1379-87 (2006)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q20C4T0V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease M3


(Human immunodeficiency virus)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.245 -13.1n/an/an/an/an/a4.725



University of Massachusetts Medical School, Worcester, MA 01605, USA



Assay Description
The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...


Chem Biol 20: 1116-24 (2013)


Article DOI: 10.1016/j.chembiol.2013.07.014
BindingDB Entry DOI: 10.7270/Q2HQ3XKF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.310n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease V32I/I47A mutant expressed in Escherichia coli by spectrophotometric assay


J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.340n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease


J Med Chem 50: 4509-15 (2007)


Article DOI: 10.1021/jm070482q
BindingDB Entry DOI: 10.7270/Q21G0Q1W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.340n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay 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...


ACS Med Chem Lett 11: 1196-1204 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00043
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.540n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease V82A mutant


J Med Chem 50: 4509-15 (2007)


Article DOI: 10.1021/jm070482q
BindingDB Entry DOI: 10.7270/Q21G0Q1W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.560n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease I84V mutant


J Med Chem 50: 4509-15 (2007)


Article DOI: 10.1021/jm070482q
BindingDB Entry DOI: 10.7270/Q21G0Q1W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant (V82A)


(Human immunodeficiency virus type 1)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.800 -12.9n/an/an/an/an/a5.637



Georgia State University



Assay Description
The inhibition assays were performed in microtiter plate wells by mixing enzyme and fluorescent peptide substrate in the presence of inhibitor compou...


J Med Chem 49: 1379-87 (2006)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q20C4T0V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant (I84V)


(Human immunodeficiency virus type 1)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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1.10 -12.7n/an/an/an/an/a5.637



Georgia State University



Assay Description
The inhibition assays were performed in microtiter plate wells by mixing enzyme and fluorescent peptide substrate in the presence of inhibitor compou...


J Med Chem 49: 1379-87 (2006)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q20C4T0V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay


J Med Chem 53: 607-15 (2010)


Article DOI: 10.1021/jm901165g
BindingDB Entry DOI: 10.7270/Q29Z97R7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease I50V mutant


J Med Chem 50: 4509-15 (2007)


Article DOI: 10.1021/jm070482q
BindingDB Entry DOI: 10.7270/Q21G0Q1W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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1.90n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease D30N mutant


J Med Chem 50: 4509-15 (2007)


Article DOI: 10.1021/jm070482q
BindingDB Entry DOI: 10.7270/Q21G0Q1W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant (I50V)


(Human immunodeficiency virus type 1)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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2 -12.3n/an/an/an/an/a5.637



Georgia State University



Assay Description
The inhibition assays were performed in microtiter plate wells by mixing enzyme and fluorescent peptide substrate in the presence of inhibitor compou...


J Med Chem 49: 1379-87 (2006)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q20C4T0V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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5n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease


J Med Chem 58: 5088-95 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00474
BindingDB Entry DOI: 10.7270/Q27D2Z42
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant (D30N)


(Human immunodeficiency virus type 1)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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6.60 -11.6n/an/an/an/an/a5.637



Georgia State University



Assay Description
The inhibition assays were performed in microtiter plate wells by mixing enzyme and fluorescent peptide substrate in the presence of inhibitor compou...


J Med Chem 49: 1379-87 (2006)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q20C4T0V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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9n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease by enzyme inhibition


J Med Chem 51: 6599-603 (2008)


Article DOI: 10.1021/jm800283k
BindingDB Entry DOI: 10.7270/Q2W95D0N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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10n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using RE(Edans)SGIFLETSK(Dabcyl)R as substrate by fluorescence method


J Med Chem 62: 9375-9414 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00359
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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16n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay 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...


J Med Chem 61: 4561-4577 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00298
BindingDB Entry DOI: 10.7270/Q2445Q35
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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16n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay 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...


J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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16n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


Bioorg Med Chem Lett 20: 1241-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.123
BindingDB Entry DOI: 10.7270/Q2CJ8HB8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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16n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 58: 6994-7006 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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16n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorometric assay


Bioorg Med Chem Lett 25: 4903-4909 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.052
BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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16n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 55: 3387-97 (2012)


Article DOI: 10.1021/jm300072d
BindingDB Entry DOI: 10.7270/Q2T43WZW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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16n/an/an/an/an/an/an/an/a



Kumamoto University Graduate School of Medical and Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease dimerization in MT2 cells


J Biol Chem 282: 28709-20 (2007)


Article DOI: 10.1074/jbc.m703938200
BindingDB Entry DOI: 10.7270/Q2JS9T6J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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16n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


Bioorg Med Chem 15: 7576-80 (2007)


Article DOI: 10.1016/j.bmc.2007.09.010
BindingDB Entry DOI: 10.7270/Q2VD726P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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16n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay


Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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16n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease


J Med Chem 63: 4867-4879 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00202
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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18n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease by uncompetitive binding


J Med Chem 51: 6599-603 (2008)


Article DOI: 10.1021/jm800283k
BindingDB Entry DOI: 10.7270/Q2W95D0N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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