Found 2 hits for monomerid = 50428680 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 |
Fibronectin receptor beta/Integrin alpha-4
(Homo sapiens (Human)) | BDBM50428680
(CHEMBL2332690)Show SMILES CCOC[C@@H]1CC[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F |r,wU:7.7,13.16,wD:4.3,10.9,(42.81,-2.81,;42.85,-4.35,;44.21,-5.08,;44.25,-6.62,;45.61,-7.35,;47.07,-6.86,;47.99,-8.1,;47.09,-9.35,;47.84,-10.7,;49.38,-10.72,;50.13,-12.07,;49.33,-13.39,;50.08,-14.73,;51.62,-14.76,;52.41,-13.43,;51.67,-12.08,;52.36,-16.1,;53.9,-16.13,;51.57,-17.42,;45.62,-8.89,;44.38,-9.81,;44.38,-11.35,;43.04,-9.04,;41.71,-9.82,;41.72,-11.37,;40.38,-12.14,;39.05,-11.37,;37.58,-11.83,;36.68,-10.59,;35.14,-10.59,;34.37,-9.25,;35.15,-7.92,;34.38,-6.59,;35.16,-5.26,;32.84,-6.59,;32.07,-7.93,;32.84,-9.26,;32.07,-10.59,;37.59,-9.34,;39.05,-9.82,;40.38,-9.05,;40.37,-7.51,)| Show InChI InChI=1S/C31H37F2N3O6/c1-3-40-16-22-9-10-23(17-41-24-11-5-19(6-12-24)30(38)39)36(22)27(37)14-20-7-13-25-29(28(20)33)42-31(34-25)35-26-15-21(32)8-4-18(26)2/h4,7-8,13,15,19,22-24H,3,5-6,9-12,14,16-17H2,1-2H3,(H,34,35)(H,38,39)/t19-,22-,23-,24-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 79 | 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 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins in presence of 3% HSA b... |
Bioorg Med Chem 21: 42-61 (2012)
Article DOI: 10.1016/j.bmc.2012.11.003 BindingDB Entry DOI: 10.7270/Q2DV1M7X |
More data for this Ligand-Target Pair | |
Fibronectin receptor beta/Integrin alpha-4
(Homo sapiens (Human)) | BDBM50428680
(CHEMBL2332690)Show SMILES CCOC[C@@H]1CC[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F |r,wU:7.7,13.16,wD:4.3,10.9,(42.81,-2.81,;42.85,-4.35,;44.21,-5.08,;44.25,-6.62,;45.61,-7.35,;47.07,-6.86,;47.99,-8.1,;47.09,-9.35,;47.84,-10.7,;49.38,-10.72,;50.13,-12.07,;49.33,-13.39,;50.08,-14.73,;51.62,-14.76,;52.41,-13.43,;51.67,-12.08,;52.36,-16.1,;53.9,-16.13,;51.57,-17.42,;45.62,-8.89,;44.38,-9.81,;44.38,-11.35,;43.04,-9.04,;41.71,-9.82,;41.72,-11.37,;40.38,-12.14,;39.05,-11.37,;37.58,-11.83,;36.68,-10.59,;35.14,-10.59,;34.37,-9.25,;35.15,-7.92,;34.38,-6.59,;35.16,-5.26,;32.84,-6.59,;32.07,-7.93,;32.84,-9.26,;32.07,-10.59,;37.59,-9.34,;39.05,-9.82,;40.38,-9.05,;40.37,-7.51,)| Show InChI InChI=1S/C31H37F2N3O6/c1-3-40-16-22-9-10-23(17-41-24-11-5-19(6-12-24)30(38)39)36(22)27(37)14-20-7-13-25-29(28(20)33)42-31(34-25)35-26-15-21(32)8-4-18(26)2/h4,7-8,13,15,19,22-24H,3,5-6,9-12,14,16-17H2,1-2H3,(H,34,35)(H,38,39)/t19-,22-,23-,24-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.70 | 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 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay |
Bioorg Med Chem 21: 42-61 (2012)
Article DOI: 10.1016/j.bmc.2012.11.003 BindingDB Entry DOI: 10.7270/Q2DV1M7X |
More data for this Ligand-Target Pair | |