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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 892.0
BDBM50480861

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50480861
PNG
(CHEMBL583925)
Show SMILES NCCNC(=O)[C@H](Cc1ccccc1)n1cc(nn1)[C@H](Cc1ccccc1)n1cc(nn1)[C@H](Cc1ccccc1)n1cc(nn1)[C@H](Cc1ccccc1)n1cc(nn1)[C@@H](N)Cc1ccccc1 |r|
Show InChI InChI=1S/C51H53N15O/c52-26-27-54-51(67)50(32-41-24-14-5-15-25-41)66-36-46(58-62-66)49(31-40-22-12-4-13-23-40)65-35-45(57-61-65)48(30-39-20-10-3-11-21-39)64-34-44(56-60-64)47(29-38-18-8-2-9-19-38)63-33-43(55-59-63)42(53)28-37-16-6-1-7-17-37/h1-25,33-36,42,47-50H,26-32,52-53H2,(H,54,67)/t42-,47-,48-,49-,50-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
2.50E+4n/an/an/an/an/an/an/an/a



New York University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease by FRET-based assay


Bioorg Med Chem Lett 19: 6023-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.049
BindingDB Entry DOI: 10.7270/Q2BZ68V5
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50480861
PNG
(CHEMBL583925)
Show SMILES NCCNC(=O)[C@H](Cc1ccccc1)n1cc(nn1)[C@H](Cc1ccccc1)n1cc(nn1)[C@H](Cc1ccccc1)n1cc(nn1)[C@H](Cc1ccccc1)n1cc(nn1)[C@@H](N)Cc1ccccc1 |r|
Show InChI InChI=1S/C51H53N15O/c52-26-27-54-51(67)50(32-41-24-14-5-15-25-41)66-36-46(58-62-66)49(31-40-22-12-4-13-23-40)65-35-45(57-61-65)48(30-39-20-10-3-11-21-39)64-34-44(56-60-64)47(29-38-18-8-2-9-19-38)63-33-43(55-59-63)42(53)28-37-16-6-1-7-17-37/h1-25,33-36,42,47-50H,26-32,52-53H2,(H,54,67)/t42-,47-,48-,49-,50-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.50E+4n/an/an/an/an/an/a



New York University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease by FRET-based assay


Bioorg Med Chem Lett 19: 6023-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.049
BindingDB Entry DOI: 10.7270/Q2BZ68V5
More data for this
Ligand-Target Pair