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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50029876   
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288947
PNG
(CHEMBL158033 | N*1*-((S)-1-{(2R,3S)-3-[(1-Isopropy...)
Show SMILES CC(C)C(NC(=O)C[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C
Show InChI InChI=1S/C33H41N5O5/c1-19(2)30(20(3)4)38-29(40)18-27-31(43-27)25(16-21-10-6-5-7-11-21)36-33(42)26(17-28(34)39)37-32(41)24-15-14-22-12-8-9-13-23(22)35-24/h5-15,19-20,25-27,30-31H,16-18H2,1-4H3,(H2,34,39)(H,36,42)(H,37,41)(H,38,40)/t25-,26?,27-,31+/m0/s1
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease was determined


Bioorg Med Chem Lett 6: 589-594 (1996)


Article DOI: 10.1016/0960-894X(96)00087-X
BindingDB Entry DOI: 10.7270/Q2FQ9WM4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288946
PNG
(2-{2-[(2R,3S)-3-((S)-1-{3-Carbamoyl-2-[(quinoline-...)
Show SMILES CCC(C)C(NC(=O)C[C@H]1O[C@H]1[C@H](Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(O)=O
Show InChI InChI=1S/C32H37N5O7/c1-3-18(2)28(32(42)43)37-27(39)17-25-29(44-25)23(15-19-9-5-4-6-10-19)35-31(41)24(16-26(33)38)36-30(40)22-14-13-20-11-7-8-12-21(20)34-22/h4-14,18,23-25,28-29H,3,15-17H2,1-2H3,(H2,33,38)(H,35,41)(H,36,40)(H,37,39)(H,42,43)/t18?,23-,24?,25+,28?,29-/m0/s1
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18n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease was determined


Bioorg Med Chem Lett 6: 589-594 (1996)


Article DOI: 10.1016/0960-894X(96)00087-X
BindingDB Entry DOI: 10.7270/Q2FQ9WM4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288945
PNG
(2-{2-[(2R,3S)-3-((S)-1-Benzyloxycarbonylamino-2-ph...)
Show SMILES CC(C)C(NC(=O)C[C@H]1O[C@H]1[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C25H30N2O6/c1-16(2)22(24(29)30)27-21(28)14-20-23(33-20)19(13-17-9-5-3-6-10-17)26-25(31)32-15-18-11-7-4-8-12-18/h3-12,16,19-20,22-23H,13-15H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)/t19-,20+,22?,23-/m0/s1
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1.32E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease was determined


Bioorg Med Chem Lett 6: 589-594 (1996)


Article DOI: 10.1016/0960-894X(96)00087-X
BindingDB Entry DOI: 10.7270/Q2FQ9WM4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288948
PNG
(2-{2-[(2R,3R)-3-((S)-1-Benzyloxycarbonylamino-2-ph...)
Show SMILES CC(C)C(NC(=O)C[C@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C25H30N2O6/c1-16(2)22(24(29)30)27-21(28)14-20-23(33-20)19(13-17-9-5-3-6-10-17)26-25(31)32-15-18-11-7-4-8-12-18/h3-12,16,19-20,22-23H,13-15H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)/t19-,20+,22?,23+/m0/s1
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2.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease was determined


Bioorg Med Chem Lett 6: 589-594 (1996)


Article DOI: 10.1016/0960-894X(96)00087-X
BindingDB Entry DOI: 10.7270/Q2FQ9WM4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288944
PNG
(2-{[(2R,3R)-3-((S)-1-Benzyloxycarbonylamino-2-phen...)
Show SMILES CC(C)C(NC(=O)[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C24H28N2O6/c1-15(2)19(23(28)29)26-22(27)21-20(32-21)18(13-16-9-5-3-6-10-16)25-24(30)31-14-17-11-7-4-8-12-17/h3-12,15,18-21H,13-14H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t18-,19?,20+,21+/m0/s1
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>1.00E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease was determined


Bioorg Med Chem Lett 6: 589-594 (1996)


Article DOI: 10.1016/0960-894X(96)00087-X
BindingDB Entry DOI: 10.7270/Q2FQ9WM4
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50288947
PNG
(CHEMBL158033 | N*1*-((S)-1-{(2R,3S)-3-[(1-Isopropy...)
Show SMILES CC(C)C(NC(=O)C[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C
Show InChI InChI=1S/C33H41N5O5/c1-19(2)30(20(3)4)38-29(40)18-27-31(43-27)25(16-21-10-6-5-7-11-21)36-33(42)26(17-28(34)39)37-32(41)24-15-14-22-12-8-9-13-23(22)35-24/h5-15,19-20,25-27,30-31H,16-18H2,1-4H3,(H2,34,39)(H,36,42)(H,37,41)(H,38,40)/t25-,26?,27-,31+/m0/s1
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n/an/a 1.25E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human cathepsin D was determined


Bioorg Med Chem Lett 6: 589-594 (1996)


Article DOI: 10.1016/0960-894X(96)00087-X
BindingDB Entry DOI: 10.7270/Q2FQ9WM4
More data for this
Ligand-Target Pair