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BDBM50105366 (S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-methyl-pyrrolidine-2-carbonyl]-amino}-3-(2'-methanesulfonyl-biphenyl-4-yl)-propionic acid::CHEMBL88608

SMILES: C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1S(C)(=O)=O)C(O)=O

InChI Key: InChIKey=ZNLSNWBYZFYQKK-CUBQBAPOSA-N

Data: 2 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50105366   
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))
BDBM50105366
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)-c1ccccc1S(C)(=O)=O)C(O)=O
Show InChI InChI=1S/C28H28Cl2N2O7S2/c1-28(12-5-13-32(28)41(38,39)22-16-20(29)15-21(30)17-22)27(35)31-24(26(33)34)14-18-8-10-19(11-9-18)23-6-3-4-7-25(23)40(2,36)37/h3-4,6-11,15-17,24H,5,12-14H2,1-2H3,(H,31,35)(H,33,34)/t24-,28-/m0/s1
PDB

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KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.160n/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))
BDBM50105366
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)-c1ccccc1S(C)(=O)=O)C(O)=O
Show InChI InChI=1S/C28H28Cl2N2O7S2/c1-28(12-5-13-32(28)41(38,39)22-16-20(29)15-21(30)17-22)27(35)31-24(26(33)34)14-18-8-10-19(11-9-18)23-6-3-4-7-25(23)40(2,36)37/h3-4,6-11,15-17,24H,5,12-14H2,1-2H3,(H,31,35)(H,33,34)/t24-,28-/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 13n/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