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BDBM331 (3R,4S,5S,6R)-3,6-Bis(phenoxymethyl)-4,5-dihydroxy-2-[(N-methylcarbamoyl)methyl]-7-benzyl-1,2,7-thiadiazepine 1,1-Dioxide::2-[(3R,4S,5S,6R)-7-benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]-N-methylacetamide::Cyclic Sulfamide deriv. 9

SMILES: CNC(=O)CN1[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N(Cc2ccccc2)S1(=O)=O

InChI Key: InChIKey=ISFJKIAUJZLAIF-CZJMETBBSA-N

Data: 1 KI

PDB links: 2 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 = 331   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM331
PNG
((3R,4S,5S,6R)-3,6-Bis(phenoxymethyl)-4,5-dihydroxy...)
Show SMILES CNC(=O)CN1[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N(Cc2ccccc2)S1(=O)=O |r|
Show InChI InChI=1S/C28H33N3O7S/c1-29-26(32)18-31-25(20-38-23-15-9-4-10-16-23)28(34)27(33)24(19-37-22-13-7-3-8-14-22)30(39(31,35)36)17-21-11-5-2-6-12-21/h2-16,24-25,27-28,33-34H,17-20H2,1H3,(H,29,32)/t24-,25-,27+,28+/m1/s1
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PC cid
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UniChem

Similars
Article
PubMed
 1.40E+3 -8.11n/an/an/an/an/a5.030



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