BDBM2198 (3-(2-tert-Butyl-5-methyl-phenylsulfanyl)-4-hydroxy-6-isopropyl-6-phenethyl-5,6-dihydro-pyran-2-one::3-[(2-tert-butyl-5-methylphenyl)sulfanyl]-4-hydroxy-6-(2-phenylethyl)-6-(propan-2-yl)-5,6-dihydro-2H-pyran-2-one::CHEMBL372040::PD 178390 Analog 37

SMILES: CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)ccc2C(C)(C)C)C(=O)O1

InChI Key: InChIKey=FPODAFKDQIBIAN-UHFFFAOYSA-N

Data: 2 IC50  1 EC50

PDB links: 1 PDB ID contains this monomer as substructures. 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.

Find this compound or compounds like it in BindingDB or PDB:

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 2198   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM2198 ((3-(2-tert-Butyl-5-methyl-phenylsulfanyl)-4-hydrox...) Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)ccc2C(C)(C)C)C(=O)O1 Show InChI InChI=1S/C27H34O3S/c1-18(2)27(15-14-20-10-8-7-9-11-20)17-22(28)24(25(29)30-27)31-23-16-19(3)12-13-21(23)26(4,5)6/h7-13,16,18,24H,14-15,17H2,1-6H3	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Parke-Davis Pharmaceutical Research					Assay Description For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...				Bioorg Med Chem 7: 2775-800 (1999) Article DOI: 10.1016/s0968-0896(99)00215-1 BindingDB Entry DOI: 10.7270/Q21C1V2B
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM2198 ((3-(2-tert-Butyl-5-methyl-phenylsulfanyl)-4-hydrox...) Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)ccc2C(C)(C)C)C(=O)O1 Show InChI InChI=1S/C27H34O3S/c1-18(2)27(15-14-20-10-8-7-9-11-20)17-22(28)24(25(29)30-27)31-23-16-19(3)12-13-21(23)26(4,5)6/h7-13,16,18,24H,14-15,17H2,1-6H3	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a
Peking University Curated by ChEMBL					Assay Description Effective concentration required to inhibit human immunodeficiency virus 1 protease in MT-4 cells				Bioorg Med Chem Lett 15: 3257-62 (2005) Article DOI: 10.1016/j.bmcl.2005.04.057 BindingDB Entry DOI: 10.7270/Q20V8C9V
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM2198 ((3-(2-tert-Butyl-5-methyl-phenylsulfanyl)-4-hydrox...) Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)ccc2C(C)(C)C)C(=O)O1 Show InChI InChI=1S/C27H34O3S/c1-18(2)27(15-14-20-10-8-7-9-11-20)17-22(28)24(25(29)30-27)31-23-16-19(3)12-13-21(23)26(4,5)6/h7-13,16,18,24H,14-15,17H2,1-6H3	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Peking University Curated by ChEMBL					Assay Description Inhibitory concentration against human immunodeficiency virus 1 protease in MT-4 cells				Bioorg Med Chem Lett 15: 3257-62 (2005) Article DOI: 10.1016/j.bmcl.2005.04.057 BindingDB Entry DOI: 10.7270/Q20V8C9V
					More data for this Ligand-Target Pair