Compile Data Set for Download or QSAR
Found 2 Enz. Inhib. hit(s) with Target = 'Protease' and Ligand = 'BDBM171367'
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Purdue University

Curated by ChEMBL
LigandPNGBDBM171367(US9085571, Table 1, Compound 15)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C35H47N3O6S/c1-6-20-37(21-7-2)35(41)29-15-11-14-28(23-29)34(40)36-32(22-27-12-9-8-10-13-27)33(39)25-38(24-26(3)4)45(42,43)31-18-16-30(44-5)17-19-31/h8-19,23,26,32-33,39H,6-7,20-22,24-25H2,1-5H3,(H,36,40)/t32-,33+/m0/s1
Affinity DataKi:  12nMAssay Description:Inhibition of HIV-1 protease by fluorometric assayMore data for this Ligand-Target Pair
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Purdue University

Curated by ChEMBL
LigandPNGBDBM171367(US9085571, Table 1, Compound 15)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C35H47N3O6S/c1-6-20-37(21-7-2)35(41)29-15-11-14-28(23-29)34(40)36-32(22-27-12-9-8-10-13-27)33(39)25-38(24-26(3)4)45(42,43)31-18-16-30(44-5)17-19-31/h8-19,23,26,32-33,39H,6-7,20-22,24-25H2,1-5H3,(H,36,40)/t32-,33+/m0/s1
Affinity DataKi:  20nMAssay Description:Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by ...More data for this Ligand-Target Pair