BDBM17909 4-{[(2S,4S)-1-[2-(3-chloro-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]-4-fluoropyrrolidin-2-yl]methoxy}benzoic acid::CHEMBL425647::benzoic acid derivative, 12l
SMILES: Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Cl
InChI Key: InChIKey=WIBDJDYXWICGSX-SFTDATJTSA-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 alpha4beta1 (VLA-4) (Homo sapiens (Human)) | BDBM17909 (4-{[(2S,4S)-1-[2-(3-chloro-4-{[(2-methylphenyl)car...) | PDB B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 0.510 | n/a | n/a | n/a | n/a | 7.5 | 22 |
Daiichi Pharmaceutical | Assay Description The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera... | Bioorg Med Chem 15: 1679-93 (2007) Article DOI: 10.1016/j.bmc.2006.12.006 BindingDB Entry DOI: 10.7270/Q23N21NS | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human)) | BDBM17909 (4-{[(2S,4S)-1-[2-(3-chloro-4-{[(2-methylphenyl)car...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 0.510 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd. Curated by ChEMBL | Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as... | J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Integrin alpha-4 (Homo sapiens (Human)) | BDBM17909 (4-{[(2S,4S)-1-[2-(3-chloro-4-{[(2-methylphenyl)car...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 7.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd Curated by ChEMBL | Assay Description Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells in presence of human serum albumin | Bioorg Med Chem 16: 9991-10000 (2008) Article DOI: 10.1016/j.bmc.2008.10.020 BindingDB Entry DOI: 10.7270/Q26H4H7H | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Integrin alpha-4 (Homo sapiens (Human)) | BDBM17909 (4-{[(2S,4S)-1-[2-(3-chloro-4-{[(2-methylphenyl)car...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 0.510 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd Curated by ChEMBL | Assay Description Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells | Bioorg Med Chem 16: 9991-10000 (2008) Article DOI: 10.1016/j.bmc.2008.10.020 BindingDB Entry DOI: 10.7270/Q26H4H7H | |||||||||||
More data for this Ligand-Target Pair |