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PubMed code 26010498

Compile data set for download or QSAR
Found 5 hits of 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/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50498230
PNG
(CHEMBL3577576)
Show SMILES [H][C@]12OC[C@H](OC)[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H40N2O9S/c1-19(2)15-31(41(34,35)22-12-10-21(36-3)11-13-22)16-24(32)23(14-20-8-6-5-7-9-20)30-29(33)40-26-18-39-28-27(26)25(37-4)17-38-28/h5-13,19,23-28,32H,14-18H2,1-4H3,(H,30,33)/t23-,24+,25-,26-,27-,28+/m0/s1
PDB

UniProtKB/TrEMBL

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UniChem
Article
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0.00300n/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
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show 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 |r|
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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Similars

PDB
Article
PubMed
0.00500n/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)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50498229
PNG
(CHEMBL3577575)
Show SMILES [H][C@@]12OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)[C@]1([H])C(F)(F)CO2 |r|
Show InChI InChI=1S/C27H35F2N3O7S/c1-17(2)13-32(40(35,36)20-10-8-19(30)9-11-20)14-22(33)21(12-18-6-4-3-5-7-18)31-26(34)39-23-15-37-25-24(23)27(28,29)16-38-25/h3-11,17,21-25,33H,12-16,30H2,1-2H3,(H,31,34)/t21-,22+,23-,24-,25-/m0/s1
PDB

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0.00600n/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
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50498230
PNG
(CHEMBL3577576)
Show SMILES [H][C@]12OC[C@H](OC)[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H40N2O9S/c1-19(2)15-31(41(34,35)22-12-10-21(36-3)11-13-22)16-24(32)23(14-20-8-6-5-7-9-20)30-29(33)40-26-18-39-28-27(26)25(37-4)17-38-28/h5-13,19,23-28,32H,14-18H2,1-4H3,(H,30,33)/t23-,24+,25-,26-,27-,28+/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal autoprocessing of transframe region-comprising wild type HIV1 protease precursor by SDS-PAGE method


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
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50498229
PNG
(CHEMBL3577575)
Show SMILES [H][C@@]12OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)[C@]1([H])C(F)(F)CO2 |r|
Show InChI InChI=1S/C27H35F2N3O7S/c1-17(2)13-32(40(35,36)20-10-8-19(30)9-11-20)14-22(33)21(12-18-6-4-3-5-7-18)31-26(34)39-23-15-37-25-24(23)27(28,29)16-38-25/h3-11,17,21-25,33H,12-16,30H2,1-2H3,(H,31,34)/t21-,22+,23-,24-,25-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal autoprocessing of transframe region-comprising wild type HIV1 protease precursor by SDS-PAGE method


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
* indicates data uncertainty>20%