BindingDB logo
myBDB logout

null

SMILES: CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2cccs2)C(O)=O)cc1

InChI Key: InChIKey=HHAQYQPUSFUIFM-INIZCTEOSA-N

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 = 50338181   
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
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50338181
PNG
((S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-(thiop...)
Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2cccs2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C20H20N4O4S/c1-24(2)20(27)28-14-7-5-13(6-8-14)10-16(19(25)26)23-18-15(11-21-12-22-18)17-4-3-9-29-17/h3-9,11-12,16H,10H2,1-2H3,(H,25,26)(H,21,22,23)/t16-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 16n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis

Bioorg Med Chem Lett 21: 1741-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6
More data for this
Ligand-Target Pair