Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50423670' Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kJ/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50423670
![PNG](/data/jpeg/tenK5042/BindingDB_50423670.png) (CHEMBL568042)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1cc(Cl)c(NC(=O)c2nsc3ccccc23)cc1F |r,wU:3.2,13.14,11.11,wD:6.9,(5.71,-6.75,;7.05,-6,;8.37,-6.79,;7.07,-4.45,;5.74,-3.66,;5.76,-2.13,;7.11,-1.38,;8.43,-2.15,;8.41,-3.7,;7.12,.16,;5.79,.94,;5.81,2.48,;7.06,3.38,;6.59,4.84,;7.34,6.18,;5.05,4.85,;4.57,3.38,;3.24,2.61,;3.24,1.07,;1.9,3.37,;.57,2.6,;.57,1.05,;-.76,.27,;-.76,-1.27,;-2.1,1.05,;-3.43,.27,;-4.76,1.04,;-4.77,2.58,;-6.1,.27,;-5.97,-1.27,;-7.39,-1.87,;-8.4,-.7,;-9.93,-.67,;-10.67,.67,;-9.88,1.99,;-8.34,1.96,;-7.6,.61,;-2.1,2.59,;-.77,3.36,;-.77,4.9,)| Show InChI InChI=1S/C28H28ClF2N3O5S/c29-21-9-16(22(31)12-23(21)32-27(36)26-20-3-1-2-4-24(20)40-33-26)10-25(35)34-13-17(30)11-18(34)14-39-19-7-5-15(6-8-19)28(37)38/h1-4,9,12,15,17-19H,5-8,10-11,13-14H2,(H,32,36)(H,37,38)/t15-,17-,18-,19-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia antibodypedia GoogleScholar AffyNet ![](/images/AffyNet_logo.png)
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 7.5 | 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/beta-1
(Homo sapiens (Human)) | BDBM50423670
![PNG](/data/jpeg/tenK5042/BindingDB_50423670.png) (CHEMBL568042)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1cc(Cl)c(NC(=O)c2nsc3ccccc23)cc1F |r,wU:3.2,13.14,11.11,wD:6.9,(5.71,-6.75,;7.05,-6,;8.37,-6.79,;7.07,-4.45,;5.74,-3.66,;5.76,-2.13,;7.11,-1.38,;8.43,-2.15,;8.41,-3.7,;7.12,.16,;5.79,.94,;5.81,2.48,;7.06,3.38,;6.59,4.84,;7.34,6.18,;5.05,4.85,;4.57,3.38,;3.24,2.61,;3.24,1.07,;1.9,3.37,;.57,2.6,;.57,1.05,;-.76,.27,;-.76,-1.27,;-2.1,1.05,;-3.43,.27,;-4.76,1.04,;-4.77,2.58,;-6.1,.27,;-5.97,-1.27,;-7.39,-1.87,;-8.4,-.7,;-9.93,-.67,;-10.67,.67,;-9.88,1.99,;-8.34,1.96,;-7.6,.61,;-2.1,2.59,;-.77,3.36,;-.77,4.9,)| Show InChI InChI=1S/C28H28ClF2N3O5S/c29-21-9-16(22(31)12-23(21)32-27(36)26-20-3-1-2-4-24(20)40-33-26)10-25(35)34-13-17(30)11-18(34)14-39-19-7-5-15(6-8-19)28(37)38/h1-4,9,12,15,17-19H,5-8,10-11,13-14H2,(H,32,36)(H,37,38)/t15-,17-,18-,19-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia antibodypedia GoogleScholar AffyNet ![](/images/AffyNet_logo.png)
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 176 | 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 in presence of 3% ... |
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 | |