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BDBM171372 US9085571, Table 1, Compound 20

SMILES: COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)cc(c1)C(=O)N(C)Cc1nc(C)oc1C

InChI Key: InChIKey=VYTQZAGDUBREEP-QWOOXDRHSA-N

Data: 2 KI  1 IC50

PDB links: 1 PDB ID matches 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 2 hits for monomerid = 171372   
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))
BDBM171372
PNG
(US9085571, Table 1, Compound 20)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)cc(c1)C(=O)N(C)Cc1nc(C)oc1C
Show InChI InChI=1S/C37H46N4O7S/c1-24(2)21-41(49(45,46)32-15-13-31(47-7)14-16-32)23-35(42)33(19-28-11-9-8-10-12-28)39-36(43)29-17-25(3)18-30(20-29)37(44)40(6)22-34-26(4)48-27(5)38-34/h8-18,20,24,33,35,42H,19,21-23H2,1-7H3,(H,39,43)/t33-,35+/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

US Patent
0.200n/a 30n/an/an/an/an/an/a



Purdue Research Foundation

US Patent


Assay Description
Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by ...


US Patent US9085571 (2015)


BindingDB Entry DOI: 10.7270/Q2N01590
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM171372
PNG
(US9085571, Table 1, Compound 20)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)cc(c1)C(=O)N(C)Cc1nc(C)oc1C
Show InChI InChI=1S/C37H46N4O7S/c1-24(2)21-41(49(45,46)32-15-13-31(47-7)14-16-32)23-35(42)33(19-28-11-9-8-10-12-28)39-36(43)29-17-25(3)18-30(20-29)37(44)40(6)22-34-26(4)48-27(5)38-34/h8-18,20,24,33,35,42H,19,21-23H2,1-7H3,(H,39,43)/t33-,35+/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
0.210n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorometric assay


Bioorg Med Chem Lett 25: 4903-4909 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.052
BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair