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BDBM9103 (2S)-4-{[5-(4-chlorophenyl)thiophen-2-yl]methyl}-1-[(2S,4S)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]carbamoyl}-4-{[5-(4-methylpyridin-3-yl)furan-2-yl]methyl}butyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide::3-(5-methyl-2-furyl)-4-methylpyridine analog 21

SMILES: Cc1ccncc1-c1ccc(C[C@H](C[C@H](O)CN2CCN(Cc3ccc(s3)-c3ccc(Cl)cc3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)o1

InChI Key: InChIKey=NQBHHXONDCQLRN-NWPKOSFFSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 9103   
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)
BDBM9103
PNG
((2S)-4-{[5-(4-chlorophenyl)thiophen-2-yl]methyl}-1...)
Show SMILES Cc1ccncc1-c1ccc(C[C@H](C[C@H](O)CN2CCN(Cc3ccc(s3)-c3ccc(Cl)cc3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)o1 |r|
Show InChI InChI=1S/C43H45ClF3N5O6S/c1-26-14-15-48-20-34(26)38-12-10-31(58-38)19-28(41(55)50-40-33-4-2-3-5-37(33)57-24-36(40)54)18-30(53)21-52-17-16-51(23-35(52)42(56)49-25-43(45,46)47)22-32-11-13-39(59-32)27-6-8-29(44)9-7-27/h2-15,20,28,30,35-36,40,53-54H,16-19,21-25H2,1H3,(H,49,56)(H,50,55)/t28-,30-,35-,36+,40-/m0/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0400n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 15: 5311-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.072
More data for this
Ligand-Target Pair