Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/Integrin beta-7/Mucosal addressin cell adhesion molecule 1' and Ligand = 'BDBM260688'   

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/Integrin beta-7/Mucosal addressin cell adhesion molecule 1 (Mus musculus (Mouse)-Homo sapiens (Human))	BDBM260688 (US9533985, 76) Show SMILES Cn1cnc2n(C)c(=O)n(-c3ccc(C[C@H](NC(=O)c4c(F)cc(NS(=O)(=O)c5ccc(cc5)-n5cccc5)cc4F)C(O)=O)cc3)c(=O)c12 |r| Show InChI InChI=1S/C33H27F2N7O7S/c1-39-18-36-29-28(39)31(44)42(33(47)40(29)2)22-7-5-19(6-8-22)15-26(32(45)46)37-30(43)27-24(34)16-20(17-25(27)35)38-50(48,49)23-11-9-21(10-12-23)41-13-3-4-14-41/h3-14,16-18,26,38H,15H2,1-2H3,(H,37,43)(H,45,46)/t26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.20	n/a	n/a	n/a	n/a	9.6	4
EA Pharma Co., Ltd. US Patent					Assay Description The ability of test substances to inhibit the binding of a human B cell line, RPMI-8866, which is known to express α4β7 integrin, to MAdCA...				US Patent US9533985 (2017) BindingDB Entry DOI: 10.7270/Q20C4TQ8
					More data for this Ligand-Target Pair
Integrin alpha-4/Integrin beta-7/Mucosal addressin cell adhesion molecule 1 (Mus musculus (Mouse)-Homo sapiens (Human))	BDBM260688 (US9533985, 76) Show SMILES Cn1cnc2n(C)c(=O)n(-c3ccc(C[C@H](NC(=O)c4c(F)cc(NS(=O)(=O)c5ccc(cc5)-n5cccc5)cc4F)C(O)=O)cc3)c(=O)c12 |r| Show InChI InChI=1S/C33H27F2N7O7S/c1-39-18-36-29-28(39)31(44)42(33(47)40(29)2)22-7-5-19(6-8-22)15-26(32(45)46)37-30(43)27-24(34)16-20(17-25(27)35)38-50(48,49)23-11-9-21(10-12-23)41-13-3-4-14-41/h3-14,16-18,26,38H,15H2,1-2H3,(H,37,43)(H,45,46)/t26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	22	n/a	n/a	n/a	n/a	9.6	4
EA Pharma Co., Ltd. US Patent					Assay Description The ability of test substances to inhibit the binding of a human B cell line, RPMI-8866, which is known to express α4β7 integrin, to MAdCA...				US Patent US9533985 (2017) BindingDB Entry DOI: 10.7270/Q20C4TQ8
					More data for this Ligand-Target Pair