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BDBM50108335 (S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-3-(4-hydroxy-phenyl)-propionic acid::CHEMBL295018

SMILES: OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1

InChI Key: InChIKey=SPYRCTMYBNFJRX-ROUUACIJSA-N

Data: 3 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 3 hits for monomerid = 50108335   
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))
BDBM50108335
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H20Cl2N2O6S/c21-13-9-14(22)11-16(10-13)31(29,30)24-7-1-2-18(24)19(26)23-17(20(27)28)8-12-3-5-15(25)6-4-12/h3-6,9-11,17-18,25H,1-2,7-8H2,(H,23,26)(H,27,28)/t17-,18-/m0/s1
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PubMed
n/an/a 0.340n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50108335
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H20Cl2N2O6S/c21-13-9-14(22)11-16(10-13)31(29,30)24-7-1-2-18(24)19(26)23-17(20(27)28)8-12-3-5-15(25)6-4-12/h3-6,9-11,17-18,25H,1-2,7-8H2,(H,23,26)(H,27,28)/t17-,18-/m0/s1
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PubMed
n/an/a 820n/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 RPMI-8866 cells


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


BindingDB Entry DOI: 10.7270/Q2WS8SJB
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50108335
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H20Cl2N2O6S/c21-13-9-14(22)11-16(10-13)31(29,30)24-7-1-2-18(24)19(26)23-17(20(27)28)8-12-3-5-15(25)6-4-12/h3-6,9-11,17-18,25H,1-2,7-8H2,(H,23,26)(H,27,28)/t17-,18-/m0/s1
PDB

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KEGG

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antibodypedia
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 0.340n/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