BDBM326 (3R,4S,5S,6R)-2,7-Bis[3-(N-methylcarbamoyl)benzyl]-3,6-bis(phenoxymethyl)-4,5-dihydroxy-1,2,7-thiadiazepine 1,1-Dioxide::3-{[(3R,4S,5S,6R)-4,5-dihydroxy-7-{[3-(methylcarbamoyl)phenyl]methyl}-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl}-N-methylbenzamide::CHEMBL436262::Cyclic Sulfamide deriv. 4
SMILES: CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(c3)C(=O)NC)S2(=O)=O)c1
InChI Key: InChIKey=JXCRNYYHOBWABD-WZJLIZBTSA-N
PDB links: 2 PDB IDs contain inhibitors having a similarity of 90% to this monomer.
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) | BDBM326![]() ((3R,4S,5S,6R)-2,7-Bis[3-(N-methylcarbamoyl)benzyl]...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet ![]() | CHEMBL PC cid PC sid UniChem Similars | PubMed | 6.20 | n/a | n/a | 675 | n/a | n/a | 4.99E+5 | 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 | |||||||||||||
HIV-1 Protease (Human immunodeficiency virus type 1) | BDBM326![]() ((3R,4S,5S,6R)-2,7-Bis[3-(N-methylcarbamoyl)benzyl]...) | PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet ![]() | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 39 | -10.3 | 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) | BDBM326![]() ((3R,4S,5S,6R)-2,7-Bis[3-(N-methylcarbamoyl)benzyl]...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet ![]() | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | n/a | 0.263 | 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 |