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BDBM50105367 (S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-methyl-pyrrolidine-2-carbonyl]-amino}-3-(4-thiazol-2-yl-phenyl)-propionic acid::CHEMBL328973

SMILES: C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(cc1)-c1nccs1)C(O)=O

InChI Key: InChIKey=BNIJMUVCQMIEQC-RDPSFJRHSA-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 = 50105367   
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))
BDBM50105367
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(cc1)-c1nccs1)C(O)=O
Show InChI InChI=1S/C24H23Cl2N3O5S2/c1-24(7-2-9-29(24)36(33,34)19-13-17(25)12-18(26)14-19)23(32)28-20(22(30)31)11-15-3-5-16(6-4-15)21-27-8-10-35-21/h3-6,8,10,12-14,20H,2,7,9,11H2,1H3,(H,28,32)(H,30,31)/t20-,24-/m0/s1
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.240n/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
Integrin α4β7


(Homo sapiens (Human))
BDBM50105367
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(cc1)-c1nccs1)C(O)=O
Show InChI InChI=1S/C24H23Cl2N3O5S2/c1-24(7-2-9-29(24)36(33,34)19-13-17(25)12-18(26)14-19)23(32)28-20(22(30)31)11-15-3-5-16(6-4-15)21-27-8-10-35-21/h3-6,8,10,12-14,20H,2,7,9,11H2,1H3,(H,28,32)(H,30,31)/t20-,24-/m0/s1
PDB
MMDB

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Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 413n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells


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


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