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BDBM50108329 (S)-3-(4-tert-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichloro-benzenesulfonyl)-2-methyl-pyrrolidine-2-carbonyl]-amino}-propionic acid::CHEMBL418439

SMILES: CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1

InChI Key: InChIKey=CSMQOKNTHTXJFG-OFVILXPXSA-N

Data: 4 IC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50108329   
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))
BDBM50108329
PNG
((S)-3-(4-tert-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichlo...)
Show SMILES CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C25H30Cl2N2O6S/c1-24(2,3)35-19-8-6-16(7-9-19)12-21(22(30)31)28-23(32)25(4)10-5-11-29(25)36(33,34)20-14-17(26)13-18(27)15-20/h6-9,13-15,21H,5,10-12H2,1-4H3,(H,28,32)(H,30,31)/t21-,25-/m0/s1
PDB
MMDB

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PC sid
UniChem
PubMed
n/an/a 646n/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))
BDBM50108329
PNG
((S)-3-(4-tert-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichlo...)
Show SMILES CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C25H30Cl2N2O6S/c1-24(2,3)35-19-8-6-16(7-9-19)12-21(22(30)31)28-23(32)25(4)10-5-11-29(25)36(33,34)20-14-17(26)13-18(27)15-20/h6-9,13-15,21H,5,10-12H2,1-4H3,(H,28,32)(H,30,31)/t21-,25-/m0/s1
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UniChem
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n/an/a 647n/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))
BDBM50108329
PNG
((S)-3-(4-tert-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichlo...)
Show SMILES CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C25H30Cl2N2O6S/c1-24(2,3)35-19-8-6-16(7-9-19)12-21(22(30)31)28-23(32)25(4)10-5-11-29(25)36(33,34)20-14-17(26)13-18(27)15-20/h6-9,13-15,21H,5,10-12H2,1-4H3,(H,28,32)(H,30,31)/t21-,25-/m0/s1
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PC cid
PC sid
UniChem
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n/an/a 0.270n/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))
BDBM50108329
PNG
((S)-3-(4-tert-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichlo...)
Show SMILES CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C25H30Cl2N2O6S/c1-24(2,3)35-19-8-6-16(7-9-19)12-21(22(30)31)28-23(32)25(4)10-5-11-29(25)36(33,34)20-14-17(26)13-18(27)15-20/h6-9,13-15,21H,5,10-12H2,1-4H3,(H,28,32)(H,30,31)/t21-,25-/m0/s1
PDB

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antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.270n/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