new BindingDB logo
myBDB logout

BDBM1166 (4R,5S,6S,7R)-1,3-Bis{[4-(hydroxymethyl)phenyl]methyl}-4,7-bis(phenoxymethyl)-5,6-dihydroxy-1,3-diazepan-2-one::(4R,5S,6S,7R)-5,6-dihydroxy-1,3-bis({[4-(hydroxymethyl)phenyl]methyl})-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one::Cyclic Urea 7

SMILES: OCc1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1

InChI Key: InChIKey=AHMPQPOFMWFJEZ-WZJLIZBTSA-N

Data: 1 KI  1 IC50

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 1 hit for monomerid = 1166   
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)
BDBM1166
PNG
((4R,5S,6S,7R)-1,3-Bis{[4-(hydroxymethyl)phenyl]met...)
Show SMILES OCc1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1 |r|
Show InChI InChI=1S/C35H38N2O7/c38-21-27-15-11-25(12-16-27)19-36-31(23-43-29-7-3-1-4-8-29)33(40)34(41)32(24-44-30-9-5-2-6-10-30)37(35(36)42)20-26-13-17-28(22-39)18-14-26/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
<1<-12.8 10n/an/an/an/a5.537



Uppsala University



Assay Description
The IC50 value is the inhibitor concentration that results in 50% of HIV-1 protease activity measured by a spectrophotometric assay using a chromopho...


J Med Chem 40: 885-97 (1997)


Article DOI: 10.1021/jm960728j
BindingDB Entry DOI: 10.7270/Q24B2ZGX
More data for this
Ligand-Target Pair