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BDBM50065091 (4R,5S,6S,7R)-1-(3-Acetyl-benzyl)-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-[1,3]diazepan-2-one::CHEMBL312672

SMILES: CC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)c1

InChI Key: InChIKey=PMFZQWVRDGSFAW-WDKGQIBQSA-N

Data: 1 KI

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 = 50065091   
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065091
PNG
((4R,5S,6S,7R)-1-(3-Acetyl-benzyl)-4,7-dibenzyl-5,6...)
Show SMILES CC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)c1
Show InChI InChI=1S/C36H36N4O4/c1-24(41)29-14-8-13-27(17-29)22-39-32(19-25-9-4-2-5-10-25)34(42)35(43)33(20-26-11-6-3-7-12-26)40(36(39)44)23-28-15-16-31-30(18-28)21-37-38-31/h2-18,21,32-35,42-43H,19-20,22-23H2,1H3,(H,37,38)/t32-,33-,34+,35+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0360n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair