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Compile Data Set for Download or QSAR

Found 4 hits of ph data with Target = 'HIV-1 Protease Mutant M3 (L10I, L63P, A71V, G73S, I84V, L90M)'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
HIV-1 Protease Mutant M3 (L10I, L63P, A71V, G73S, I84V, L90M)


(Human immunodeficiency virus type 1)
BDBM12878
PNG
((5S)-3-(4-Acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydr...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(cc1)C(C)=O
Show InChI InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-16-14-27(43-4)15-17-28)20-30(38)29(18-24-8-6-5-7-9-24)34-32(39)31-21-36(33(40)44-31)26-12-10-25(11-13-26)23(3)37/h5-17,22,29-31,38H,18-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1
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Article
PubMed
1.94 -50.6n/an/an/an/an/a4.730



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
3D
3D Structure (crystal)
HIV-1 Protease Mutant M3 (L10I, L63P, A71V, G73S, I84V, L90M)


(Human immunodeficiency virus type 1)
BDBM12877
PNG
((5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydr...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O
Show InChI InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-15-13-27(43-4)14-16-28)20-30(38)29(17-24-9-6-5-7-10-24)34-32(39)31-21-36(33(40)44-31)26-12-8-11-25(18-26)23(3)37/h5-16,18,22,29-31,38H,17,19-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1
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3.36 -49.2n/an/an/an/an/a4.730



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
3D
3D Structure (crystal)
HIV-1 Protease Mutant M3 (L10I, L63P, A71V, G73S, I84V, L90M)


(Human immunodeficiency virus type 1)
BDBM12875
PNG
((5S)-3-(3-fluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(4...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(F)c1
Show InChI InChI=1S/C31H36FN3O7S/c1-21(2)18-34(43(39,40)26-14-12-25(41-3)13-15-26)19-28(36)27(16-22-8-5-4-6-9-22)33-30(37)29-20-35(31(38)42-29)24-11-7-10-23(32)17-24/h4-15,17,21,27-29,36H,16,18-20H2,1-3H3,(H,33,37)/t27-,28+,29-/m0/s1
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4.94 -48.2n/an/an/an/an/a4.730



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)


(Human immunodeficiency virus type 1)
BDBM12876
PNG
((5S)-3-(3,4-difluorophenyl)-N-[(2S,3R)-3-hydroxy-4...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(F)c(F)c1
Show InChI InChI=1S/C31H35F2N3O7S/c1-20(2)17-35(44(40,41)24-12-10-23(42-3)11-13-24)18-28(37)27(15-21-7-5-4-6-8-21)34-30(38)29-19-36(31(39)43-29)22-9-14-25(32)26(33)16-22/h4-14,16,20,27-29,37H,15,17-19H2,1-3H3,(H,34,38)/t27-,28+,29-/m0/s1
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Article
PubMed
8.69 -46.8n/an/an/an/an/a4.730



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