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BDBM50124272 2-{[3-((S)-Benzenesulfonyl)-piperidine-3-carbonyl]-amino}-3-(2'-methoxy-biphenyl-4-yl)-propionic acid::CHEMBL353589

SMILES: COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1

InChI Key: InChIKey=ACPZTVFLIFYRRX-ZZDYIDRTSA-N

Data: 2 IC50

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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50124272   
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))
BDBM50124272
PNG
(2-{[3-((S)-Benzenesulfonyl)-piperidine-3-carbonyl]...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C28H30N2O6S/c1-36-25-11-6-5-10-23(25)21-14-12-20(13-15-21)18-24(26(31)32)30-27(33)28(16-7-17-29-19-28)37(34,35)22-8-3-2-4-9-22/h2-6,8-15,24,29H,7,16-19H2,1H3,(H,30,33)(H,31,32)/t24-,28?/m0/s1
PDB

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PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 0.480n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta-1) receptor in human Jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 13: 885-90 (2003)


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50124272
PNG
(2-{[3-((S)-Benzenesulfonyl)-piperidine-3-carbonyl]...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C28H30N2O6S/c1-36-25-11-6-5-10-23(25)21-14-12-20(13-15-21)18-24(26(31)32)30-27(33)28(16-7-17-29-19-28)37(34,35)22-8-3-2-4-9-22/h2-6,8-15,24,29H,7,16-19H2,1H3,(H,30,33)(H,31,32)/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

Similars

PubMed
n/an/a 622n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta7) receptor in human RPMI-8866 B-cell line using [125I]MAdCAM-Ig as radioligand


Bioorg Med Chem Lett 13: 885-90 (2003)


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair