BDBM50135844 (2S,8S)-2-[({[({[(1S)-1-{[(1S,2R)-2-(benzyloxy)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-(benzyloxy)-1-oxo-3-phenylpropan-2-yl]carbamoyl}-2-carbamoylethyl]carbamoyl}-3-methylbutyl]carbamoyl}propyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]methyl}sulfanyl)methyl]-8-({[(2R,5R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]sulfanyl}methyl)-1H,2H,3H,4H,6H,7H,8H-pyrimido[1,2-a][1,3]diazin-9-ium::Bicyclic Guanidinium Subunit

SMILES CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@H](SC[C@@H]5CCN6CC[C@@H](CSCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc7ccccc7)C(=O)OCc7ccccc7)[C@@H](C)OCc7ccccc7)NC6=[NH+]5)CC[C@]4(C)C3CC[C@@]21C

InChI Key InChIKey=RZGMPFSMSVXQNS-UHFFFAOYSA-O

Data  1 KI  1 IC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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 = 50135844   

TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Universidad Aut£Noma De Madrid

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50135844BDBM50135844((2S,8S)-2-[({[({[(1S)-1-{[(1S,2R)-2-(benzyloxy)-1-...)
Affinity DataKi:  400nMAssay Description:Competitive inhibition against HIV-1 ProteaseMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/30/2012
Entry Details Article
PubMed
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Universidad Aut£Noma De Madrid

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50135844BDBM50135844((2S,8S)-2-[({[({[(1S)-1-{[(1S,2R)-2-(benzyloxy)-1-...)
Affinity DataIC50: 3.00E+3nMAssay Description:In vitro inhibitory activity against HIV-1 ProteaseMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/30/2012
Entry Details Article
PubMed