BDBM345 (3R,4S,5S,6R)-2,7-bis({[3-(2,2-dimethoxyethyl)phenyl]methyl})-4,5-dihydroxy-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-1,1-dione::CHEMBL130426::Cyclic Sulfamide deriv. 23

SMILES: COC(Cc1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(CC(OC)OC)c3)S2(=O)=O)c1)OC

InChI Key: InChIKey=OPGMBBOOHWIFIQ-JFDQHVTASA-N

Data: 3 KI

PDB links: 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 = 345   

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)	BDBM345 ((3R,4S,5S,6R)-2,7-bis({[3-(2,2-dimethoxyethyl)phen...) Show SMILES COC(Cc1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(CC(OC)OC)c3)S2(=O)=O)c1)OC |r| Show InChI InChI=1S/C40H50N2O10S/c1-47-37(48-2)23-29-13-11-15-31(21-29)25-41-35(27-51-33-17-7-5-8-18-33)39(43)40(44)36(28-52-34-19-9-6-10-20-34)42(53(41,45)46)26-32-16-12-14-30(22-32)24-38(49-3)50-4/h5-22,35-40,43-44H,23-28H2,1-4H3/t35-,36-,39+,40+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	540	-8.69	n/a	n/a	n/a	n/a	n/a	5.0	30
Uppsala University					Assay Description A fluorimetric assay was used to determine the effects of the inhibitors on HIV-1 protease. This assay used an internally quenched fluorescent peptid...				J Med Chem 44: 155-69 (2001) Article DOI: 10.1021/jm001024j BindingDB Entry DOI: 10.7270/Q2JM27T6
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM345 ((3R,4S,5S,6R)-2,7-bis({[3-(2,2-dimethoxyethyl)phen...) Show SMILES COC(Cc1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(CC(OC)OC)c3)S2(=O)=O)c1)OC |r| Show InChI InChI=1S/C40H50N2O10S/c1-47-37(48-2)23-29-13-11-15-31(21-29)25-41-35(27-51-33-17-7-5-8-18-33)39(43)40(44)36(28-52-34-19-9-6-10-20-34)42(53(41,45)46)26-32-16-12-14-30(22-32)24-38(49-3)50-4/h5-22,35-40,43-44H,23-28H2,1-4H3/t35-,36-,39+,40+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Association rate constant for the interaction between inhibitor and HIV-1 protease				J Med Chem 45: 5430-9 (2002) BindingDB Entry DOI: 10.7270/Q2GH9JP4
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM345 ((3R,4S,5S,6R)-2,7-bis({[3-(2,2-dimethoxyethyl)phen...) Show SMILES COC(Cc1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(CC(OC)OC)c3)S2(=O)=O)c1)OC |r| Show InChI InChI=1S/C40H50N2O10S/c1-47-37(48-2)23-29-13-11-15-31(21-29)25-41-35(27-51-33-17-7-5-8-18-33)39(43)40(44)36(28-52-34-19-9-6-10-20-34)42(53(41,45)46)26-32-16-12-14-30(22-32)24-38(49-3)50-4/h5-22,35-40,43-44H,23-28H2,1-4H3/t35-,36-,39+,40+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibitory activity against HIV-1 Protease expressed in Escherichia coli				J Med Chem 42: 4054-61 (1999) BindingDB Entry DOI: 10.7270/Q2C53K2T
					More data for this Ligand-Target Pair