new BindingDB logo
myBDB logout

BDBM50105401 (S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-3-(2',6'-dimethoxy-biphenyl-4-yl)-propionic acid::CHEMBL91737

SMILES: COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1

InChI Key: InChIKey=NYEPXWPYFSDIDX-GOTSBHOMSA-N

Data: 1 IC50

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 = 50105401   
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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105401
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C28H28Cl2N2O7S/c1-38-24-6-3-7-25(39-2)26(24)18-10-8-17(9-11-18)13-22(28(34)35)31-27(33)23-5-4-12-32(23)40(36,37)21-15-19(29)14-20(30)16-21/h3,6-11,14-16,22-23H,4-5,12-13H2,1-2H3,(H,31,33)(H,34,35)/t22-,23-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.0900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 11: 2709-13 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair