BindingDB logo
myBDB logout

BDBM50037812 CHEMBL331994::MDL-104168::N-Benzyl-2,2-difluoro-3-((9S,12S)-9-isopropyl-4,7,10-trioxo-2-oxa-5,8,11-triaza-bicyclo[12.2.2]octadeca-1(17),14(18),15-trien-12-yl)-3-oxo-propionamide

SMILES: CC(C)[C@@H]1NC(=O)CNC(=O)COc2ccc(C[C@H](NC1=O)C(=O)C(F)(F)C(=O)NCc1ccccc1)cc2

InChI Key: InChIKey=FENHLDPCCNRQQC-REWPJTCUSA-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 = 50037812   
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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50037812
PNG
(CHEMBL331994 | MDL-104168 | N-Benzyl-2,2-difluoro-...)
Show SMILES CC(C)[C@@H]1NC(=O)CNC(=O)COc2ccc(C[C@H](NC1=O)C(=O)C(F)(F)C(=O)NCc1ccccc1)cc2
Show InChI InChI=1S/C27H30F2N4O6/c1-16(2)23-25(37)32-20(24(36)27(28,29)26(38)31-13-18-6-4-3-5-7-18)12-17-8-10-19(11-9-17)39-15-22(35)30-14-21(34)33-23/h3-11,16,20,23H,12-15H2,1-2H3,(H,30,35)(H,31,38)(H,32,37)(H,33,34)/t20-,23-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents
PubMed
 20n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the ability to inhibit HIV-protease.

J Med Chem 37: 3684-92 (1994)


BindingDB Entry DOI: 10.7270/Q2ZW1JZT
More data for this
Ligand-Target Pair