Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50428691' 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)) | BDBM50428691
(CHEMBL2332696)Show SMILES Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO[C@H]4CC[C@@H](CC4)C(O)=O)CC[C@H]3CS(C)(=O)=O)c(F)c2o1 |r,wU:19.20,25.29,wD:33.36,22.22,(9.34,-27.65,;10.11,-26.31,;9.34,-24.98,;10.11,-23.64,;11.65,-23.64,;12.43,-22.31,;12.42,-24.98,;11.64,-26.31,;12.4,-27.64,;13.94,-27.64,;14.84,-28.89,;16.31,-28.42,;17.65,-29.19,;18.98,-28.42,;18.98,-26.87,;20.31,-26.1,;21.64,-26.86,;21.65,-28.4,;22.88,-25.95,;24.36,-26.41,;25.11,-27.75,;26.65,-27.78,;27.4,-29.12,;26.6,-30.44,;27.35,-31.78,;28.89,-31.81,;29.68,-30.49,;28.93,-29.14,;29.63,-33.16,;31.17,-33.19,;28.84,-34.48,;25.25,-25.16,;24.34,-23.92,;22.88,-24.41,;21.52,-23.68,;21.48,-22.14,;22.79,-21.33,;21.07,-20.64,;19.93,-22.13,;17.64,-26.11,;17.64,-24.57,;16.32,-26.88,;14.85,-26.4,)| Show InChI InChI=1S/C30H35F2N3O7S/c1-17-3-7-20(31)14-25(17)34-30-33-24-12-6-19(27(32)28(24)42-30)13-26(36)35-21(8-9-22(35)16-43(2,39)40)15-41-23-10-4-18(5-11-23)29(37)38/h3,6-7,12,14,18,21-23H,4-5,8-11,13,15-16H2,1-2H3,(H,33,34)(H,37,38)/t18-,21-,22-,23-/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 | 5.5 | 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 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 | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50428691
(CHEMBL2332696)Show SMILES Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO[C@H]4CC[C@@H](CC4)C(O)=O)CC[C@H]3CS(C)(=O)=O)c(F)c2o1 |r,wU:19.20,25.29,wD:33.36,22.22,(9.34,-27.65,;10.11,-26.31,;9.34,-24.98,;10.11,-23.64,;11.65,-23.64,;12.43,-22.31,;12.42,-24.98,;11.64,-26.31,;12.4,-27.64,;13.94,-27.64,;14.84,-28.89,;16.31,-28.42,;17.65,-29.19,;18.98,-28.42,;18.98,-26.87,;20.31,-26.1,;21.64,-26.86,;21.65,-28.4,;22.88,-25.95,;24.36,-26.41,;25.11,-27.75,;26.65,-27.78,;27.4,-29.12,;26.6,-30.44,;27.35,-31.78,;28.89,-31.81,;29.68,-30.49,;28.93,-29.14,;29.63,-33.16,;31.17,-33.19,;28.84,-34.48,;25.25,-25.16,;24.34,-23.92,;22.88,-24.41,;21.52,-23.68,;21.48,-22.14,;22.79,-21.33,;21.07,-20.64,;19.93,-22.13,;17.64,-26.11,;17.64,-24.57,;16.32,-26.88,;14.85,-26.4,)| Show InChI InChI=1S/C30H35F2N3O7S/c1-17-3-7-20(31)14-25(17)34-30-33-24-12-6-19(27(32)28(24)42-30)13-26(36)35-21(8-9-22(35)16-43(2,39)40)15-41-23-10-4-18(5-11-23)29(37)38/h3,6-7,12,14,18,21-23H,4-5,8-11,13,15-16H2,1-2H3,(H,33,34)(H,37,38)/t18-,21-,22-,23-/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 | 132 | 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 | |
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