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BDBM50036263 CHEMBL154638::{(1S,2S)-3-[Benzenesulfonyl-(3-methyl-butyl)-amino]-1-benzyl-2-hydroxy-propyl}-carbamic acid benzyl ester

SMILES: CC(C)CCN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1

InChI Key: InChIKey=WIDCNHYWIDRDSO-NSOVKSMOSA-N

Data: 1 KI  1 IC50

Find this compound or compounds like it in BindingDB or PDB:
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50036263   
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)
BDBM50036263
PNG
(CHEMBL154638 | {(1S,2S)-3-[Benzenesulfonyl-(3-meth...)
Show SMILES CC(C)CCN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C29H36N2O5S/c1-23(2)18-19-31(37(34,35)26-16-10-5-11-17-26)21-28(32)27(20-24-12-6-3-7-13-24)30-29(33)36-22-25-14-8-4-9-15-25/h3-17,23,27-28,32H,18-22H2,1-2H3,(H,30,33)/t27-,28-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
295n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined.


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036263
PNG
(CHEMBL154638 | {(1S,2S)-3-[Benzenesulfonyl-(3-meth...)
Show SMILES CC(C)CCN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C29H36N2O5S/c1-23(2)18-19-31(37(34,35)26-16-10-5-11-17-26)21-28(32)27(20-24-12-6-3-7-13-24)30-29(33)36-22-25-14-8-4-9-15-25/h3-17,23,27-28,32H,18-22H2,1-2H3,(H,30,33)/t27-,28-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 450n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Ability of the compound to inhibit HIV-1 protease was determined using spectrofluorometric assay.


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair