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PDB code 2Q54

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 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
HIV-1 Protease

  (99/99 = 100%)
(Human immunodeficiency virus type 1)
BDBM17831
PNG
((2S)-2-acetamido-N-[(2S,4S,5S)-5-{[(5S)-3-(3-acety...)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O)Cc1ccccc1
Show InChI InChI=1S/C37H44N4O7/c1-23(2)34(38-25(4)43)36(46)39-29(18-26-12-7-5-8-13-26)21-32(44)31(19-27-14-9-6-10-15-27)40-35(45)33-22-41(37(47)48-33)30-17-11-16-28(20-30)24(3)42/h5-17,20,23,29,31-34,44H,18-19,21-22H2,1-4H3,(H,38,43)(H,39,46)(H,40,45)/t29-,31-,32-,33-,34-/m0/s1
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0.980 -52.3n/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 50: 4316-28 (2007)


Article DOI: 10.1021/jm070284z
BindingDB Entry DOI: 10.7270/Q2W37TKX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant M2 (D30N, L63P, N88D)

  (97/99 = 98%)
(Human immunodeficiency virus type 1)
BDBM17831
PNG
((2S)-2-acetamido-N-[(2S,4S,5S)-5-{[(5S)-3-(3-acety...)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O)Cc1ccccc1
Show InChI InChI=1S/C37H44N4O7/c1-23(2)34(38-25(4)43)36(46)39-29(18-26-12-7-5-8-13-26)21-32(44)31(19-27-14-9-6-10-15-27)40-35(45)33-22-41(37(47)48-33)30-17-11-16-28(20-30)24(3)42/h5-17,20,23,29,31-34,44H,18-19,21-22H2,1-4H3,(H,38,43)(H,39,46)(H,40,45)/t29-,31-,32-,33-,34-/m0/s1
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1.67n/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 50: 4316-28 (2007)


Article DOI: 10.1021/jm070284z
BindingDB Entry DOI: 10.7270/Q2W37TKX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant M1 (L10I, G48V, I54V, L63P, V82A)

  (95/99 = 96%)
(Human immunodeficiency virus type 1)
BDBM17831
PNG
((2S)-2-acetamido-N-[(2S,4S,5S)-5-{[(5S)-3-(3-acety...)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O)Cc1ccccc1
Show InChI InChI=1S/C37H44N4O7/c1-23(2)34(38-25(4)43)36(46)39-29(18-26-12-7-5-8-13-26)21-32(44)31(19-27-14-9-6-10-15-27)40-35(45)33-22-41(37(47)48-33)30-17-11-16-28(20-30)24(3)42/h5-17,20,23,29,31-34,44H,18-19,21-22H2,1-4H3,(H,38,43)(H,39,46)(H,40,45)/t29-,31-,32-,33-,34-/m0/s1
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82.3n/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 50: 4316-28 (2007)


Article DOI: 10.1021/jm070284z
BindingDB Entry DOI: 10.7270/Q2W37TKX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant M3 (L10I, L63P, A71V, G73S, I84V, L90M)

  (94/99 = 95%)
(Human immunodeficiency virus type 1)
BDBM17831
PNG
((2S)-2-acetamido-N-[(2S,4S,5S)-5-{[(5S)-3-(3-acety...)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O)Cc1ccccc1
Show InChI InChI=1S/C37H44N4O7/c1-23(2)34(38-25(4)43)36(46)39-29(18-26-12-7-5-8-13-26)21-32(44)31(19-27-14-9-6-10-15-27)40-35(45)33-22-41(37(47)48-33)30-17-11-16-28(20-30)24(3)42/h5-17,20,23,29,31-34,44H,18-19,21-22H2,1-4H3,(H,38,43)(H,39,46)(H,40,45)/t29-,31-,32-,33-,34-/m0/s1
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122n/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 50: 4316-28 (2007)


Article DOI: 10.1021/jm070284z
BindingDB Entry DOI: 10.7270/Q2W37TKX
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