TERT-BUTYL(4S,7R,9S,10S,14R)-9-HYDROXY-10-ISOBUTYL-4-ISOPROPYL-7-METHYL-3,6,13-TRIOXO-1-PHENYL-17-THIA-2,5,11-TRIAZAOCTADECAN-14-YLCARBAMATE


Molecule Category	Free-form
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure


InChI Key	NHQGRMZQNCXBLA-BDCZXCATSA-N
Smiles	CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)CN[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
InChI	InChI=1S/C33H56N4O6S/c1-21(2)17-26(34-20-28(39)25(15-16-44-9)36-32(42)43-33(6,7)8)27(38)18-23(5)30(40)37-29(22(3)4)31(41)35-19-24-13-11-10-12-14-24/h10-14,21-23,25-27,29,34,38H,15-20H2,1-9H3,(H,35,41)(H,36,42)(H,37,40)/t23-,25-,26+,27+,29+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C33H56N4O6S
Molecular Weight	636.89
AlogP	3.97
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	21.0
Polar Surface Area	171.16
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	44.0

Pharmacology

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily	-	-	-	5807644.18	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	5807644.18	-

Cross References

Resources	Reference
ChEMBL	CHEMBL2299408
PubChem	76327857

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).