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
Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Integrin α4β7 (Homo sapiens (Human)) | BDBM50108329 ((S)-3-(4-tert-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichlo...) | 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/a | n/a | 646 | n/a | n/a | n/a | n/a | n/a | n/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 ((S)-3-(4-tert-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichlo...) | 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/a | n/a | 647 | n/a | n/a | n/a | n/a | n/a | n/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 ((S)-3-(4-tert-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichlo...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 0.270 | n/a | n/a | n/a | n/a | n/a | n/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 ((S)-3-(4-tert-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichlo...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 0.270 | n/a | n/a | n/a | n/a | n/a | n/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 |