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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Protease' and Ligand = 'BDBM50485124'   
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))		BDBM50485124
PNG
(CHEMBL2031100)
Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@]1(Cc2ccccc2)[C@H](O)CN([C@@H]2[C@H](O)Cc3ccccc23)C1=O)Cc1ccc(cc1)-c1cccnc1)C(C)(C)C |r|
Show InChI InChI=1S/C43H51N5O6/c1-42(2,3)38(45-41(53)54-4)39(51)46-47(27-30-17-19-31(20-18-30)33-15-10-22-44-26-33)23-11-21-43(25-29-12-6-5-7-13-29)36(50)28-48(40(43)52)37-34-16-9-8-14-32(34)24-35(37)49/h5-10,12-20,22,26,35-38,49-50H,11,21,23-25,27-28H2,1-4H3,(H,45,53)(H,46,51)/t35-,36-,37+,38-,43+/m1/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 5.30n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 min...

J Med Chem 55: 2724-36 (2012)


Article DOI: 10.1021/jm201620t
BindingDB Entry DOI: 10.7270/Q2C25086
More data for this
Ligand-Target Pair