Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50144749'   

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))	BDBM50144749 ((S)-2-[((S)-1-Benzenesulfonyl-azetidine-2-carboxim...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](N=C(N)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |w:17.18| Show InChI InChI=1S/C27H29N3O6S/c1-35-23-9-6-10-24(36-2)25(23)19-13-11-18(12-14-19)17-21(27(31)32)29-26(28)22-15-16-30(22)37(33,34)20-7-4-3-5-8-20/h3-14,21-22H,15-17H2,1-2H3,(H2,28,29)(H,31,32)/t21-,22-/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	0.100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of 125I-VCAM-Ig from VLA4 in human Jurkat cells incubated for 30 mins by scintillation counting method				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00530 BindingDB Entry DOI: 10.7270/Q2W95DW9
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