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PubMed code 8057296

Compile data set for download or QSAR
Found 4 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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50039563
PNG
((R)-N*1*-[(1S,2R)-1-Benzyl-3-((3S,4aS,8aS)-3-tert-...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31+,32-,33+/m0/s1
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Article
PubMed
n/an/a 0.230n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against HIV protease enzyme


J Med Chem 37: 2506-8 (1994)


Article DOI: 10.1021/jm00042a002
BindingDB Entry DOI: 10.7270/Q2WQ02VZ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM564
PNG
((3S,3aR,6aS)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CO[C@@H]2OCC[C@H]12
Show InChI InChI=1S/C31H47N3O6/c1-31(2,3)33-28(36)25-16-21-11-7-8-12-22(21)17-34(25)18-26(35)24(15-20-9-5-4-6-10-20)32-30(37)40-27-19-39-29-23(27)13-14-38-29/h4-6,9-10,21-27,29,35H,7-8,11-19H2,1-3H3,(H,32,37)(H,33,36)/t21-,22+,23+,24-,25-,26+,27+,29-/m0/s1
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Article
PubMed
n/an/a 6.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against HIV protease enzyme


J Med Chem 37: 2506-8 (1994)


Article DOI: 10.1021/jm00042a002
BindingDB Entry DOI: 10.7270/Q2WQ02VZ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM563
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl (1S,2R...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12
Show InChI InChI=1S/C31H47N3O6/c1-31(2,3)33-28(36)25-16-21-11-7-8-12-22(21)17-34(25)18-26(35)24(15-20-9-5-4-6-10-20)32-30(37)40-27-19-39-29-23(27)13-14-38-29/h4-6,9-10,21-27,29,35H,7-8,11-19H2,1-3H3,(H,32,37)(H,33,36)/t21-,22+,23-,24-,25-,26+,27-,29+/m0/s1
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Article
PubMed
n/an/a 132n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against HIV protease enzyme


J Med Chem 37: 2506-8 (1994)


Article DOI: 10.1021/jm00042a002
BindingDB Entry DOI: 10.7270/Q2WQ02VZ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM563
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl (1S,2R...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12
Show InChI InChI=1S/C31H47N3O6/c1-31(2,3)33-28(36)25-16-21-11-7-8-12-22(21)17-34(25)18-26(35)24(15-20-9-5-4-6-10-20)32-30(37)40-27-19-39-29-23(27)13-14-38-29/h4-6,9-10,21-27,29,35H,7-8,11-19H2,1-3H3,(H,32,37)(H,33,36)/t21-,22+,23-,24-,25-,26+,27-,29+/m0/s1
PDB
MMDB

B.MOAD
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GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 132n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against HIV protease enzyme


J Med Chem 37: 2506-8 (1994)


Article DOI: 10.1021/jm00042a002
BindingDB Entry DOI: 10.7270/Q2WQ02VZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%