BDBM171372 US9085571, Table 1, Compound 20

SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)cc(c1)C(=O)N(C)Cc1nc(C)oc1C

InChI Key InChIKey=VYTQZAGDUBREEP-QWOOXDRHSA-N

Data  2 KI  1 IC50

PDB links: 1 PDB ID matches this monomer.

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 171372   

TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Purdue Research Foundation

US Patent
LigandPNGBDBM171372(US9085571, Table 1, Compound 20)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)cc(c1)C(=O)N(C)Cc1nc(C)oc1C
Show InChI InChI=1S/C37H46N4O7S/c1-24(2)21-41(49(45,46)32-15-13-31(47-7)14-16-32)23-35(42)33(19-28-11-9-8-10-12-28)39-36(43)29-17-25(3)18-30(20-29)37(44)40(6)22-34-26(4)48-27(5)38-34/h8-18,20,24,33,35,42H,19,21-23H2,1-7H3,(H,39,43)/t33-,35+/m0/s1
Affinity DataKi:  0.200nM IC50: 30nMAssay 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
TargetProtease(Human immunodeficiency virus 1 (HIV-1))
Purdue Research Foundation

US Patent
LigandPNGBDBM171372(US9085571, Table 1, Compound 20)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)cc(c1)C(=O)N(C)Cc1nc(C)oc1C
Show InChI InChI=1S/C37H46N4O7S/c1-24(2)21-41(49(45,46)32-15-13-31(47-7)14-16-32)23-35(42)33(19-28-11-9-8-10-12-28)39-36(43)29-17-25(3)18-30(20-29)37(44)40(6)22-34-26(4)48-27(5)38-34/h8-18,20,24,33,35,42H,19,21-23H2,1-7H3,(H,39,43)/t33-,35+/m0/s1
Affinity DataKi:  0.210nMAssay Description:Inhibition of HIV-1 protease by fluorometric assayMore data for this Ligand-Target Pair