BDBM796 Macrocycle-containing Compound 9b::tert-butyl N-[(7S,10S,13S)-13-[(1R)-2-[(4-acetamidobenzene)(3-methylbutyl)sulfonamido]-1-hydroxyethyl]-8,11-dioxo-10-(propan-2-yl)-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-7-yl]carbamate

SMILES: CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccc(NC(C)=O)cc1

InChI Key: InChIKey=QQMKKKSPIWRIDH-KMSCUOMXSA-N

Data: 1 KI

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 1 hit for monomerid = 796   

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)	BDBM796 (Macrocycle-containing Compound 9b | tert-butyl N-[...) Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccc(NC(C)=O)cc1 |r| Show InChI InChI=1S/C39H59N5O9S/c1-25(2)20-21-44(54(50,51)31-18-14-29(15-19-31)40-27(5)45)24-34(46)33-23-28-12-16-30(17-13-28)52-22-10-9-11-32(42-38(49)53-39(6,7)8)36(47)43-35(26(3)4)37(48)41-33/h12-19,25-26,32-35,46H,9-11,20-24H2,1-8H3,(H,40,45)(H,41,48)(H,42,49)(H,43,47)/t32-,33-,34+,35-/m0/s1	PDB MMDB B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2	-12.3	n/a	n/a	n/a	n/a	n/a	6.5	37
University of Queensland					Assay Description Inhibition constants were determined by a fluorometric assay. Ki values were calculated from either Dixon plots or Henderson plots in cases where the...				J Med Chem 45: 371-81 (2002) Article DOI: 10.1021/jm010414i BindingDB Entry DOI: 10.7270/Q2FQ9TSJ
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