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BDBM50108336 (S)-3-(4-tert-Butoxycarbonylmethoxy-phenyl)-2-{[(S)-1-(3,5-dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-propionic acid::CHEMBL43312

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

InChI Key: InChIKey=UERMUNMPBXMBHT-VXKWHMMOSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50108336   
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
Integrin α4β7


(Homo sapiens (Human))
BDBM50108336
PNG
((S)-3-(4-tert-Butoxycarbonylmethoxy-phenyl)-2-{[(S...)
Show SMILES CC(C)(C)OC(=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/C26H30Cl2N2O8S/c1-26(2,3)38-23(31)15-37-19-8-6-16(7-9-19)11-21(25(33)34)29-24(32)22-5-4-10-30(22)39(35,36)20-13-17(27)12-18(28)14-20/h6-9,12-14,21-22H,4-5,10-11,15H2,1-3H3,(H,29,32)(H,33,34)/t21-,22-/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 211n/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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50108336
PNG
((S)-3-(4-tert-Butoxycarbonylmethoxy-phenyl)-2-{[(S...)
Show SMILES CC(C)(C)OC(=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/C26H30Cl2N2O8S/c1-26(2,3)38-23(31)15-37-19-8-6-16(7-9-19)11-21(25(33)34)29-24(32)22-5-4-10-30(22)39(35,36)20-13-17(27)12-18(28)14-20/h6-9,12-14,21-22H,4-5,10-11,15H2,1-3H3,(H,29,32)(H,33,34)/t21-,22-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.130n/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