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BDBM50479982 Aptivus::CHEBI:63628::TIPRANAVIR::Tipranavir::U-140690::US10806794, Compound Tipranavir

SMILES: CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1

InChI Key: InChIKey=SUJUHGSWHZTSEU-FYBSXPHGSA-N

Data: 1 KI  1 IC50

PDB links: 9 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 2 hits for monomerid = 50479982   
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))
BDBM50479982
PNG
(Aptivus | CHEBI:63628 | TIPRANAVIR | Tipranavir | ...)
Show SMILES CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1
Show InChI InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1
PDB

UniProtKB/TrEMBL

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MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
8n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease by fluorescent peptide substrate based assay


Antimicrob Agents Chemother 51: 3147-54 (2007)


Article DOI: 10.1128/aac.00401-07
BindingDB Entry DOI: 10.7270/Q23R0WPV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM50479982
PNG
(Aptivus | CHEBI:63628 | TIPRANAVIR | Tipranavir | ...)
Show SMILES CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1
Show InChI InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

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MCE
PC cid
PC sid
PDB
UniChem
PDB
US Patent
n/an/a 7.20n/an/an/an/an/an/a



Nektar Therapeutics

US Patent


Assay Description
Protease inhibitors (PI) are used to treat HIV infection by preventing viral assembly and maturation through the inhibition of HIV-1 protease activit...


US Patent US10806794 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)