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PDB code 3NU5

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 12 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Protease

  (89/99 = 90%)
(Human immunodeficiency virus 1 (HIV-1))
BDBM50215393
PNG
(141 W94 | 141W94 | AMPRENAVIR | Agenerase | Ampren...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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0.00700n/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)
Human immunodeficiency virus type 1 protease

  (92/99 = 93%)
(Human immunodeficiency virus type 1)
BDBM50215393
PNG
(141 W94 | 141W94 | AMPRENAVIR | Agenerase | Ampren...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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<0.100n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00669-6
BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease

  (89/99 = 90%)
(Human immunodeficiency virus 1 (HIV-1))
BDBM50215393
PNG
(141 W94 | 141W94 | AMPRENAVIR | Agenerase | Ampren...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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0.180n/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

  (89/99 = 90%)
(Human immunodeficiency virus 1 (HIV-1))
BDBM50215393
PNG
(141 W94 | 141W94 | AMPRENAVIR | Agenerase | Ampren...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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0.840n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis


Bioorg Med Chem Lett 22: 1976-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.037
BindingDB Entry DOI: 10.7270/Q2V69ND3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease

  (89/99 = 90%)
(Human immunodeficiency virus 1 (HIV-1))
BDBM50215393
PNG
(141 W94 | 141W94 | AMPRENAVIR | Agenerase | Ampren...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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6.20n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease by competitive 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)
Protease

  (89/99 = 90%)
(Human immunodeficiency virus 1 (HIV-1))
BDBM50215393
PNG
(141 W94 | 141W94 | AMPRENAVIR | Agenerase | Ampren...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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6.40n/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

  (89/99 = 90%)
(Human immunodeficiency virus 1 (HIV-1))
BDBM50215393
PNG
(141 W94 | 141W94 | AMPRENAVIR | Agenerase | Ampren...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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28n/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)
Protease

  (89/99 = 90%)
(Human immunodeficiency virus 1 (HIV-1))
BDBM50215393
PNG
(141 W94 | 141W94 | AMPRENAVIR | Agenerase | Ampren...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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36n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


Antimicrob Agents Chemother 51: 3147-54 (2007)


Article DOI: 10.1128/aac.00401-07
BindingDB Entry DOI: 10.7270/Q23R0WPV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease

  (89/99 = 90%)
(Human immunodeficiency virus 1 (HIV-1))
BDBM50215393
PNG
(141 W94 | 141W94 | AMPRENAVIR | Agenerase | Ampren...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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57n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease by fluorescent peptide substrate based assay


Antimicrob Agents Chemother 51: 3147-54 (2007)


Article DOI: 10.1128/aac.00401-07
BindingDB Entry DOI: 10.7270/Q23R0WPV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease

  (89/99 = 90%)
(Human immunodeficiency virus 1 (HIV-1))
BDBM50215393
PNG
(141 W94 | 141W94 | AMPRENAVIR | Agenerase | Ampren...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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359n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


Bioorg Med Chem 16: 1299-308 (2008)


Article DOI: 10.1016/j.bmc.2007.10.062
BindingDB Entry DOI: 10.7270/Q2RJ4N8X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease

  (92/99 = 93%)
(Human immunodeficiency virus type 1)
BDBM50163391
PNG
(CHEMBL195725 | {3-[(4-Amino-benzenesulfonyl)-isobu...)
Show SMILES CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)
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n/an/an/a 0.400n/an/an/an/an/a



Tibotec BVBA

Curated by ChEMBL


Assay Description
Binding affinity against HIV-1 protease


J Med Chem 48: 1965-73 (2005)


Article DOI: 10.1021/jm049454n
BindingDB Entry DOI: 10.7270/Q2668CQJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease

  (92/99 = 93%)
(Human immunodeficiency virus type 1)
BDBM50215393
PNG
(141 W94 | 141W94 | AMPRENAVIR | Agenerase | Ampren...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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n/an/an/a 0.589n/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Affinity for HIV Protease


J Med Chem 45: 2770-80 (2002)


Article DOI: 10.1021/jm0105833
BindingDB Entry DOI: 10.7270/Q2MG7S8S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output