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BDBM50286694 CHEMBL163243::N*3*-[(1S,2R)-1-Benzyl-3-((3S,4aS,8aS)-3-tert-butylcarbamoyl-octahydro-isoquinolin-2-yl)-2-hydroxy-propyl]-4,N*1*-dimethyl-N*1*-pyridin-2-ylmethyl-isophthalamide

SMILES: CN(Cc1ccccn1)C(=O)c1ccc(C)c(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C

InChI Key: InChIKey=MYUPPLLYMBAZIG-BLGMLHPASA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50286694   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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)
BDBM50286694
PNG
(CHEMBL163243 | N*3*-[(1S,2R)-1-Benzyl-3-((3S,4aS,8...)
Show SMILES CN(Cc1ccccn1)C(=O)c1ccc(C)c(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C40H53N5O4/c1-27-18-19-30(39(49)44(5)25-32-17-11-12-20-41-32)22-33(27)37(47)42-34(21-28-13-7-6-8-14-28)36(46)26-45-24-31-16-10-9-15-29(31)23-35(45)38(48)43-40(2,3)4/h6-8,11-14,17-20,22,29,31,34-36,46H,9-10,15-16,21,23-26H2,1-5H3,(H,42,47)(H,43,48)/t29-,31+,34-,35-,36+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 8.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human immunodeficiency virus protease (HIVP) using protease inhibition assay


Bioorg Med Chem Lett 5: 721-726 (1995)


Article DOI: 10.1016/0960-894X(95)00102-Y
BindingDB Entry DOI: 10.7270/Q2FJ2GRK
More data for this
Ligand-Target Pair