BDBM798 (2R)-2-[(7S,10S,13S)-7-amino-10-butyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-N-(4-aminophenyl)-2-hydroxy-N-(3-methylbutyl)ethane-1-sulfonamido::Macrocycle-containing Compound 9d

SMILES: CCCC[C@@H]1NC(=O)[C@@H](N)CCCCOc2ccc(C[C@H](NC1=O)[C@H](O)CN(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)cc2

InChI Key: InChIKey=ICLGGNKOSYUHKP-XHPANXIASA-N

Data: 1 KI

PDB links: 3 PDB IDs contain 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 1 hit for monomerid = 798   

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)	BDBM798 ((2R)-2-[(7S,10S,13S)-7-amino-10-butyl-8,11-dioxo-2...) Show SMILES CCCC[C@@H]1NC(=O)[C@@H](N)CCCCOc2ccc(C[C@H](NC1=O)[C@H](O)CN(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)cc2 |r| Show InChI InChI=1S/C33H51N5O6S/c1-4-5-9-29-33(41)37-30(21-24-10-14-26(15-11-24)44-20-7-6-8-28(35)32(40)36-29)31(39)22-38(19-18-23(2)3)45(42,43)27-16-12-25(34)13-17-27/h10-17,23,28-31,39H,4-9,18-22,34-35H2,1-3H3,(H,36,40)(H,37,41)/t28-,29-,30-,31+/m0/s1	PDB MMDB B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.310	-13.5	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
					More data for this Ligand-Target Pair