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BDBM50108330 (S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-3-[4-(2-oxo-propoxy)-phenyl]-propionic acid::CHEMBL44398

SMILES: CC(=O)COc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1

InChI Key: InChIKey=NOEWSRIYUKZVEG-SFTDATJTSA-N

Data: 2 IC50

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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50108330   
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))
BDBM50108330
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES CC(=O)COc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C23H24Cl2N2O7S/c1-14(28)13-34-18-6-4-15(5-7-18)9-20(23(30)31)26-22(29)21-3-2-8-27(21)35(32,33)19-11-16(24)10-17(25)12-19/h4-7,10-12,20-21H,2-3,8-9,13H2,1H3,(H,26,29)(H,30,31)/t20-,21-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.180n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...


Bioorg Med Chem Lett 12: 159-63 (2001)


BindingDB Entry DOI: 10.7270/Q2WS8SJB
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50108330
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES CC(=O)COc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C23H24Cl2N2O7S/c1-14(28)13-34-18-6-4-15(5-7-18)9-20(23(30)31)26-22(29)21-3-2-8-27(21)35(32,33)19-11-16(24)10-17(25)12-19/h4-7,10-12,20-21H,2-3,8-9,13H2,1H3,(H,26,29)(H,30,31)/t20-,21-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 51n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta7 integrin binding affinity was determined in duplicate by a radioligand binding assay using [125I]-VCAM-Ig and a suspension of RPMI-8866 ...


Bioorg Med Chem Lett 12: 159-63 (2001)


BindingDB Entry DOI: 10.7270/Q2WS8SJB
More data for this
Ligand-Target Pair