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PDB code 3GI5

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 5 hits Enzyme Inhibition Constant Data   
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
HIV-1 Protease

  (99/99 = 100%)
(Human immunodeficiency virus type 1)
BDBM12883
PNG
((5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-3-[[(benzo[1,3]...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H37N3O9S/c1-21(2)17-35(46(41,42)26-12-13-29-30(16-26)44-20-43-29)18-28(38)27(14-23-8-5-4-6-9-23)34-32(39)31-19-36(33(40)45-31)25-11-7-10-24(15-25)22(3)37/h4-13,15-16,21,27-28,31,38H,14,17-20H2,1-3H3,(H,34,39)/t27-,28+,31-/m0/s1
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Article
PubMed
0.00600n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...


J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant M2 (D30N, L63P, N88D)

  (97/99 = 98%)
(Human immunodeficiency virus type 1)
BDBM12883
PNG
((5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-3-[[(benzo[1,3]...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H37N3O9S/c1-21(2)17-35(46(41,42)26-12-13-29-30(16-26)44-20-43-29)18-28(38)27(14-23-8-5-4-6-9-23)34-32(39)31-19-36(33(40)45-31)25-11-7-10-24(15-25)22(3)37/h4-13,15-16,21,27-28,31,38H,14,17-20H2,1-3H3,(H,34,39)/t27-,28+,31-/m0/s1
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Article
PubMed
0.235n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...


J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant M1 (L10I, G48V, I54V, L63P, V82A)

  (95/99 = 96%)
(Human immunodeficiency virus type 1)
BDBM12883
PNG
((5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-3-[[(benzo[1,3]...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H37N3O9S/c1-21(2)17-35(46(41,42)26-12-13-29-30(16-26)44-20-43-29)18-28(38)27(14-23-8-5-4-6-9-23)34-32(39)31-19-36(33(40)45-31)25-11-7-10-24(15-25)22(3)37/h4-13,15-16,21,27-28,31,38H,14,17-20H2,1-3H3,(H,34,39)/t27-,28+,31-/m0/s1
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Article
PubMed
0.720n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...


J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant M3 (L10I, L63P, A71V, G73S, I84V, L90M)

  (94/99 = 95%)
(Human immunodeficiency virus type 1)
BDBM12883
PNG
((5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-3-[[(benzo[1,3]...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H37N3O9S/c1-21(2)17-35(46(41,42)26-12-13-29-30(16-26)44-20-43-29)18-28(38)27(14-23-8-5-4-6-9-23)34-32(39)31-19-36(33(40)45-31)25-11-7-10-24(15-25)22(3)37/h4-13,15-16,21,27-28,31,38H,14,17-20H2,1-3H3,(H,34,39)/t27-,28+,31-/m0/s1
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Article
PubMed
3.51n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...


J Med Chem 49: 7342-56 (2006)


Article DOI: 10.1021/jm060666p
BindingDB Entry DOI: 10.7270/Q25T3HQ6
More data for this
Ligand-Target Pair
Protease

  (92/99 = 93%)
(Human immunodeficiency virus 1 (HIV-1))
BDBM12883
PNG
((5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-3-[[(benzo[1,3]...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H37N3O9S/c1-21(2)17-35(46(41,42)26-12-13-29-30(16-26)44-20-43-29)18-28(38)27(14-23-8-5-4-6-9-23)34-32(39)31-19-36(33(40)45-31)25-11-7-10-24(15-25)22(3)37/h4-13,15-16,21,27-28,31,38H,14,17-20H2,1-3H3,(H,34,39)/t27-,28+,31-/m0/s1
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Article
PubMed
6n/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

Search BindingMOAD for More Affinity Data:

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