BDBM525 (3S)-1,1-dioxo--thian-3-yl N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate::Isoquinoline furanyl urethane analog::Sulfone deriv. 19

SMILES: [H][C@@]1(CCCS(=O)(=O)C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(=O)NC(C)(C)C

InChI Key: InChIKey=WKVRBPOPJCYCGY-HBEKHWMPSA-N

Data: 2 IC50

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 2 hits for monomerid = 525   

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
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM525 ((3S)-1,1-dioxo--thian-3-yl N-[(2S,3R)-4-[(3S,4aS,8...) Show SMILES [H][C@@]1(CCCS(=O)(=O)C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C30H47N3O6S/c1-30(2,3)32-28(35)26-17-22-12-7-8-13-23(22)18-33(26)19-27(34)25(16-21-10-5-4-6-11-21)31-29(36)39-24-14-9-15-40(37,38)20-24/h4-6,10-11,22-27,34H,7-9,12-20H2,1-3H3,(H,31,36)(H,32,35)/t22-,23+,24-,25-,26-,27+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article	n/a	n/a	1.75E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of HIV-1 Protease				Bioorg Med Chem Lett 5: 83-88 (1995) Article DOI: 10.1016/0960-894X(94)00463-P BindingDB Entry DOI: 10.7270/Q2TQ61HQ
					More data for this Ligand-Target Pair
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM525 ((3S)-1,1-dioxo--thian-3-yl N-[(2S,3R)-4-[(3S,4aS,8...) Show SMILES [H][C@@]1(CCCS(=O)(=O)C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C30H47N3O6S/c1-30(2,3)32-28(35)26-17-22-12-7-8-13-23(22)18-33(26)19-27(34)25(16-21-10-5-4-6-11-21)31-29(36)39-24-14-9-15-40(37,38)20-24/h4-6,10-11,22-27,34H,7-9,12-20H2,1-3H3,(H,31,36)(H,32,35)/t22-,23+,24-,25-,26-,27+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.75E+3	n/a	n/a	n/a	n/a	5.5	30
Merck Research Laboratories					Assay Description The IC50 values for the compounds were determined using purified HIV-1 Protease. Inhibition of the cleavage of the peptide H-Val-Ser-Gln-Asn-(L-beta-...				J Med Chem 37: 1177-88 (1994) Article DOI: 10.1021/jm00034a016 BindingDB Entry DOI: 10.7270/Q2NG4NS1
					More data for this Ligand-Target Pair