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BDBM50484351 CHEMBL1835923

SMILES: C[C@@H]1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S(=O)(=O)c2ccc(F)cc2C1

InChI Key: InChIKey=KMJVCYPPUACVBA-BULFRSBZSA-N

Data: 1 KI

PDB links: 1 PDB ID matches 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 = 50484351   
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))		BDBM50484351
PNG
(CHEMBL1835923)
Show SMILES C[C@@H]1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S(=O)(=O)c2ccc(F)cc2C1 |r|
Show InChI InChI=1S/C25H33FN2O5S/c1-17-12-19-14-20(26)10-11-23(19)34(31,32)28(15-17)16-22(29)21(13-18-8-6-5-7-9-18)27-24(30)33-25(2,3)4/h5-11,14,17,21-22,29H,12-13,15-16H2,1-4H3,(H,27,30)/t17-,21-,22+/m0/s1
PDB

UniProtKB/TrEMBL

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PC cid
PC sid
PDB
UniChem
Article
PubMed
 20n/an/an/an/an/an/an/an/a



Stevens Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Human immunodeficiency virus 1 protease activity after 60 mins by HPLC analysis

J Med Chem 54: 7176-83 (2011)


Article DOI: 10.1021/jm200778q
BindingDB Entry DOI: 10.7270/Q2VD7291
More data for this
Ligand-Target Pair