null
SMILES: OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChI Key: InChIKey=GLJNHEQKGADNBQ-VXKWHMMOSA-N
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 alpha-4 (Homo sapiens (Human)) | BDBM50128319 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...) | PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Curated by ChEMBL | Assay Description Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p... | J Med Chem 52: 3449-52 (2009) Article DOI: 10.1021/jm900257b BindingDB Entry DOI: 10.7270/Q2TT4QT9 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Integrin alpha-4 (Homo sapiens (Human)) | BDBM50128319 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...) | PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 0.0700 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Curated by ChEMBL | Assay Description Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p... | J Med Chem 52: 3449-52 (2009) Article DOI: 10.1021/jm900257b BindingDB Entry DOI: 10.7270/Q2TT4QT9 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Integrin alpha-4/beta-1 (Homo sapiens (Human)) | BDBM50128319 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 0.100 | 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 VLA-4 of Jurkat cells in the presence of [Ca2+] | Bioorg Med Chem Lett 13: 1891-5 (2003) BindingDB Entry DOI: 10.7270/Q2JW8G62 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Integrin alpha-4/beta-1 (Homo sapiens (Human)) | BDBM50128319 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 0.0700 | 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 VLA-4 of Jurkat cells in the presence of Mn2+ | Bioorg Med Chem Lett 13: 1891-5 (2003) BindingDB Entry DOI: 10.7270/Q2JW8G62 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Integrin alpha-4/beta-1 (Homo sapiens (Human)) | BDBM50128319 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 0.0700 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Curated by ChEMBL | Assay Description Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+ | Bioorg Med Chem Lett 13: 1891-5 (2003) BindingDB Entry DOI: 10.7270/Q2JW8G62 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Integrin alpha-4/beta-1 (Homo sapiens (Human)) | BDBM50128319 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 0.0300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Curated by ChEMBL | Assay Description Inhibition of VLA-4 receptor of Jurkat cells in BURJ assay | Bioorg Med Chem Lett 15: 4053-6 (2005) Article DOI: 10.1016/j.bmcl.2005.06.034 BindingDB Entry DOI: 10.7270/Q2KK9D3G | |||||||||||
More data for this Ligand-Target Pair |