BDBM260690 US9533985, 78

SMILES: COc1ccc2n(C)c(=O)n(-c3ccc(C[C@H](NC(=O)c4c(F)cc(NS(=O)(=O)c5ccc(cc5)C(=O)NC5CC5)cc4F)C(O)=O)cc3)c(=O)c2c1

InChI Key: InChIKey=MKIFLEJHQVJUHQ-LJAQVGFWSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 260690   

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
Mucosal addressin cell adhesion molecule 1 (MAdCAM-1)/Alpha-4 Beta-7 Integrin (Mus musculus (Mouse)-Homo sapiens (Human))	BDBM260690 (US9533985, 78) Show SMILES COc1ccc2n(C)c(=O)n(-c3ccc(C[C@H](NC(=O)c4c(F)cc(NS(=O)(=O)c5ccc(cc5)C(=O)NC5CC5)cc4F)C(O)=O)cc3)c(=O)c2c1 |r| Show InChI InChI=1S/C36H31F2N5O9S/c1-42-30-14-11-24(52-2)18-26(30)34(46)43(36(42)49)23-9-3-19(4-10-23)15-29(35(47)48)40-33(45)31-27(37)16-22(17-28(31)38)41-53(50,51)25-12-5-20(6-13-25)32(44)39-21-7-8-21/h3-6,9-14,16-18,21,29,41H,7-8,15H2,1-2H3,(H,39,44)(H,40,45)(H,47,48)/t29-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.790	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
Mucosal addressin cell adhesion molecule 1 (MAdCAM-1)/Alpha-4 Beta-7 Integrin (Mus musculus (Mouse)-Homo sapiens (Human))	BDBM260690 (US9533985, 78) Show SMILES COc1ccc2n(C)c(=O)n(-c3ccc(C[C@H](NC(=O)c4c(F)cc(NS(=O)(=O)c5ccc(cc5)C(=O)NC5CC5)cc4F)C(O)=O)cc3)c(=O)c2c1 |r| Show InChI InChI=1S/C36H31F2N5O9S/c1-42-30-14-11-24(52-2)18-26(30)34(46)43(36(42)49)23-9-3-19(4-10-23)15-29(35(47)48)40-33(45)31-27(37)16-22(17-28(31)38)41-53(50,51)25-12-5-20(6-13-25)32(44)39-21-7-8-21/h3-6,9-14,16-18,21,29,41H,7-8,15H2,1-2H3,(H,39,44)(H,40,45)(H,47,48)/t29-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	19	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
Vascular cell adhesion protein 1 (VCAM-1)/Alpha-4 Beta-1 Integrin (Homo sapiens (Human))	BDBM260690 (US9533985, 78) Show SMILES COc1ccc2n(C)c(=O)n(-c3ccc(C[C@H](NC(=O)c4c(F)cc(NS(=O)(=O)c5ccc(cc5)C(=O)NC5CC5)cc4F)C(O)=O)cc3)c(=O)c2c1 |r| Show InChI InChI=1S/C36H31F2N5O9S/c1-42-30-14-11-24(52-2)18-26(30)34(46)43(36(42)49)23-9-3-19(4-10-23)15-29(35(47)48)40-33(45)31-27(37)16-22(17-28(31)38)41-53(50,51)25-12-5-20(6-13-25)32(44)39-21-7-8-21/h3-6,9-14,16-18,21,29,41H,7-8,15H2,1-2H3,(H,39,44)(H,40,45)(H,47,48)/t29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	370	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 T-cell line, Jurkat, which is known to express α4β1 integrin, to VCAM-1 w...				US Patent US9533985 (2017) BindingDB Entry DOI: 10.7270/Q20C4TQ8
					More data for this Ligand-Target Pair