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BDBM50288943 CHEMBL154519::Quinoline-2-carboxylic acid {(R)-1-[(1S,2R)-1-benzyl-3-((3S,4aS,8aS)-3-tert-butylcarbamoyl-octahydro-isoquinolin-2-yl)-2-hydroxy-propylcarbamoyl]-2-methanesulfonyl-ethyl}-amide

SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)c1ccc2ccccc2n1

InChI Key: InChIKey=YAXGRNOGUNEIBE-DPEZULJCSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50288943   
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)
BDBM50288943
PNG
(CHEMBL154519 | Quinoline-2-carboxylic acid {(R)-1-...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C38H51N5O6S/c1-38(2,3)42-37(47)33-21-27-15-8-9-16-28(27)22-43(33)23-34(44)31(20-25-12-6-5-7-13-25)40-36(46)32(24-50(4,48)49)41-35(45)30-19-18-26-14-10-11-17-29(26)39-30/h5-7,10-14,17-19,27-28,31-34,44H,8-9,15-16,20-24H2,1-4H3,(H,40,46)(H,41,45)(H,42,47)/t27-,28+,31-,32-,33-,34+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
0.113n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against P2 site in HIV protease.


Bioorg Med Chem Lett 6: 585-588 (1996)


Article DOI: 10.1016/0960-894X(96)00086-8
BindingDB Entry DOI: 10.7270/Q2KH0N9Z
More data for this
Ligand-Target Pair