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BDBM50476647 CHEMBL178593::GRL-98065

SMILES: [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1

InChI Key: InChIKey=HNEIRZJZTYYDES-VPZBFSRCSA-N

Data: 6 KI

PDB links: 6 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB:
Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50476647   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50476647
PNG
(CHEMBL178593 | GRL-98065)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H36N2O9S/c1-18(2)14-30(40(33,34)20-8-9-24-25(13-20)38-17-37-24)15-23(31)22(12-19-6-4-3-5-7-19)29-28(32)39-26-16-36-27-21(26)10-11-35-27/h3-9,13,18,21-23,26-27,31H,10-12,14-17H2,1-2H3,(H,29,32)/t21-,22-,23+,26-,27+/m0/s1
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0.270n/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 50: 4509-15 (2007)


Article DOI: 10.1021/jm070482q
BindingDB Entry DOI: 10.7270/Q21G0Q1W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM50476647
PNG
(CHEMBL178593 | GRL-98065)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H36N2O9S/c1-18(2)14-30(40(33,34)20-8-9-24-25(13-20)38-17-37-24)15-23(31)22(12-19-6-4-3-5-7-19)29-28(32)39-26-16-36-27-21(26)10-11-35-27/h3-9,13,18,21-23,26-27,31H,10-12,14-17H2,1-2H3,(H,29,32)/t21-,22-,23+,26-,27+/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease V82A mutant


J Med Chem 50: 4509-15 (2007)


Article DOI: 10.1021/jm070482q
BindingDB Entry DOI: 10.7270/Q21G0Q1W
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM50476647
PNG
(CHEMBL178593 | GRL-98065)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H36N2O9S/c1-18(2)14-30(40(33,34)20-8-9-24-25(13-20)38-17-37-24)15-23(31)22(12-19-6-4-3-5-7-19)29-28(32)39-26-16-36-27-21(26)10-11-35-27/h3-9,13,18,21-23,26-27,31H,10-12,14-17H2,1-2H3,(H,29,32)/t21-,22-,23+,26-,27+/m0/s1
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0.850n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease I84V mutant


J Med Chem 50: 4509-15 (2007)


Article DOI: 10.1021/jm070482q
BindingDB Entry DOI: 10.7270/Q21G0Q1W
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM50476647
PNG
(CHEMBL178593 | GRL-98065)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H36N2O9S/c1-18(2)14-30(40(33,34)20-8-9-24-25(13-20)38-17-37-24)15-23(31)22(12-19-6-4-3-5-7-19)29-28(32)39-26-16-36-27-21(26)10-11-35-27/h3-9,13,18,21-23,26-27,31H,10-12,14-17H2,1-2H3,(H,29,32)/t21-,22-,23+,26-,27+/m0/s1
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2.10n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease I50V mutant


J Med Chem 50: 4509-15 (2007)


Article DOI: 10.1021/jm070482q
BindingDB Entry DOI: 10.7270/Q21G0Q1W
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM50476647
PNG
(CHEMBL178593 | GRL-98065)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H36N2O9S/c1-18(2)14-30(40(33,34)20-8-9-24-25(13-20)38-17-37-24)15-23(31)22(12-19-6-4-3-5-7-19)29-28(32)39-26-16-36-27-21(26)10-11-35-27/h3-9,13,18,21-23,26-27,31H,10-12,14-17H2,1-2H3,(H,29,32)/t21-,22-,23+,26-,27+/m0/s1
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4.60n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease D30N mutant


J Med Chem 50: 4509-15 (2007)


Article DOI: 10.1021/jm070482q
BindingDB Entry DOI: 10.7270/Q21G0Q1W
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50476647
PNG
(CHEMBL178593 | GRL-98065)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H36N2O9S/c1-18(2)14-30(40(33,34)20-8-9-24-25(13-20)38-17-37-24)15-23(31)22(12-19-6-4-3-5-7-19)29-28(32)39-26-16-36-27-21(26)10-11-35-27/h3-9,13,18,21-23,26-27,31H,10-12,14-17H2,1-2H3,(H,29,32)/t21-,22-,23+,26-,27+/m0/s1
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14n/an/an/an/an/an/an/an/a



Kumamoto University Graduate School of Medical and Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease dimerization in MT2 cells


J Biol Chem 282: 28709-20 (2007)


Article DOI: 10.1074/jbc.m703938200
BindingDB Entry DOI: 10.7270/Q2JS9T6J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)