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BDBM50282090 (S)-2-{(S)-2-[(R)-2-(2-{(R)-2-[(S)-1-((S)-1-Methoxycarbonyl-2-phenyl-ethylcarbamoyl)-3-methyl-butylcarbamoyl]-hexyl}-oxiranylmethyl)-hexanoylamino]-4-methyl-pentanoylamino}-3-phenyl-propionic acid methyl ester::CHEMBL20303

SMILES: CCCC[C@H](CC1(C[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)CO1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC

InChI Key: InChIKey=KBEBINFLVWAWAO-CPIGRZJLSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50282090   
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)
BDBM50282090
PNG
((S)-2-{(S)-2-[(R)-2-(2-{(R)-2-[(S)-1-((S)-1-Methox...)
Show SMILES CCCC[C@H](CC1(C[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)CO1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
Show InChI InChI=1S/C48H72N4O9/c1-9-11-23-36(42(53)49-38(25-32(3)4)44(55)51-40(46(57)59-7)27-34-19-15-13-16-20-34)29-48(31-61-48)30-37(24-12-10-2)43(54)50-39(26-33(5)6)45(56)52-41(47(58)60-8)28-35-21-17-14-18-22-35/h13-22,32-33,36-41H,9-12,23-31H2,1-8H3,(H,49,53)(H,50,54)(H,51,55)(H,52,56)/t36-,37-,38+,39+,40+,41+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

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DrugBank
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PC cid
PC sid
UniChem

Similars

Article
n/an/a 400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 3: 1589-1594 (1993)


Article DOI: 10.1016/S0960-894X(00)80023-2
BindingDB Entry DOI: 10.7270/Q24X57QC
More data for this
Ligand-Target Pair