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BDBM50113558 (S)-2-{[(S)-2-(3-Amino-phenyl)-tetrahydro-furan-2-carbonyl]-amino}-3-(2',6'-dimethoxy-biphenyl-4-yl)-propionic acid::CHEMBL288718

SMILES: COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2cccc(N)c2)C(O)=O)cc1

InChI Key: InChIKey=HISUKZFCUMSJFG-DWACAAAGSA-N

Data: 3 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50113558   
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))
BDBM50113558
PNG
((S)-2-{[(S)-2-(3-Amino-phenyl)-tetrahydro-furan-2-...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2cccc(N)c2)C(O)=O)cc1
Show InChI InChI=1S/C28H30N2O6/c1-34-23-8-4-9-24(35-2)25(23)19-12-10-18(11-13-19)16-22(26(31)32)30-27(33)28(14-5-15-36-28)20-6-3-7-21(29)17-20/h3-4,6-13,17,22H,5,14-16,29H2,1-2H3,(H,30,33)(H,31,32)/t22-,28-/m0/s1
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PC cid
PC sid
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Article
PubMed
n/an/a 27n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin


Bioorg Med Chem Lett 12: 1501-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00211-1
BindingDB Entry DOI: 10.7270/Q2T152X7
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50113558
PNG
((S)-2-{[(S)-2-(3-Amino-phenyl)-tetrahydro-furan-2-...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2cccc(N)c2)C(O)=O)cc1
Show InChI InChI=1S/C28H30N2O6/c1-34-23-8-4-9-24(35-2)25(23)19-12-10-18(11-13-19)16-22(26(31)32)30-27(33)28(14-5-15-36-28)20-6-3-7-21(29)17-20/h3-4,6-13,17,22H,5,14-16,29H2,1-2H3,(H,30,33)(H,31,32)/t22-,28-/m0/s1
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 5.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin plus 5% human plasma


Bioorg Med Chem Lett 12: 1501-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00211-1
BindingDB Entry DOI: 10.7270/Q2T152X7
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50113558
PNG
((S)-2-{[(S)-2-(3-Amino-phenyl)-tetrahydro-furan-2-...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2cccc(N)c2)C(O)=O)cc1
Show InChI InChI=1S/C28H30N2O6/c1-34-23-8-4-9-24(35-2)25(23)19-12-10-18(11-13-19)16-22(26(31)32)30-27(33)28(14-5-15-36-28)20-6-3-7-21(29)17-20/h3-4,6-13,17,22H,5,14-16,29H2,1-2H3,(H,30,33)(H,31,32)/t22-,28-/m0/s1
PDB

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GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.920n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin


Bioorg Med Chem Lett 12: 1501-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00211-1
BindingDB Entry DOI: 10.7270/Q2T152X7
More data for this
Ligand-Target Pair