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BDBM50504129 CHEMBL4521688

SMILES: [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@@H](C)CC)S(=O)(=O)c1ccc(cc1)[C@@H](O)CO

InChI Key: InChIKey=ZFBZVUBZCNSMDT-XXHYDFKDSA-N

Data: 1 KI

PDB links: 2 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50504129   
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
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50504129
PNG
(CHEMBL4521688)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@@H](C)CC)S(=O)(=O)c1ccc(cc1)[C@@H](O)CO |r|
Show InChI InChI=1S/C30H42N2O9S/c1-3-20(2)16-32(42(37,38)23-11-9-22(10-12-23)27(35)18-33)17-26(34)25(15-21-7-5-4-6-8-21)31-30(36)41-28-19-40-29-24(28)13-14-39-29/h4-12,20,24-29,33-35H,3,13-19H2,1-2H3,(H,31,36)/t20-,24-,25-,26+,27-,28-,29+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
Article
PubMed
 0.216n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of HIV1 NL4-3 protease I84V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing natura...

J Med Chem 62: 8062-8079 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00838
More data for this
Ligand-Target Pair