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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Protease' and Ligand = 'BDBM50518685'   
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))		BDBM50518685
PNG
(CHEMBL4452115)
Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r,t:15|
Show InChI InChI=1S/C51H76N2O6S/c1-34(2)32-53(60(57,58)37-18-16-36(59-10)17-19-37)33-41(54)40(30-35-14-12-11-13-15-35)52-45(56)51-28-26-46(3,4)31-39(51)38-20-21-43-48(7)24-23-44(55)47(5,6)42(48)22-25-50(43,9)49(38,8)27-29-51/h11-20,34,39-44,54-55H,21-33H2,1-10H3,(H,52,56)/t39-,40-,41+,42-,43+,44-,48-,49+,50+,51-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 240n/an/an/an/an/an/a



Chinese Academy of Medical Science and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincub...

Bioorg Med Chem Lett 29: 357-361 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.040
BindingDB Entry DOI: 10.7270/Q2GX4FZQ
More data for this
Ligand-Target Pair