BDBM17225 (2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octan-3-yl]formamido}-3-{4-[(dimethylcarbamoyl)oxy]phenyl}propanoic acid::2-azabicyclo[2.2.2]octane-based antagonist, 1

SMILES: CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2S(=O)(=O)c2ccccc2)C(O)=O)cc1

InChI Key: InChIKey=UAZFWDIWFPZQGH-SAVSZJDKSA-N

Data: 2 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 2 hits for monomerid = 17225   

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
Integrin alpha4beta7 (Homo sapiens (Human))	BDBM17225 ((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...) Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r,wU:15.14,11.11,TLB:13:15:18.17:20.21,THB:23:22:18.17:20.21,(36.49,-18.9,;35.16,-19.67,;35.16,-21.21,;33.82,-18.9,;33.82,-17.36,;32.49,-19.67,;31.15,-18.9,;31.15,-17.36,;29.82,-16.59,;28.49,-17.36,;27.15,-16.59,;25.82,-17.36,;24.49,-16.59,;24.09,-15.1,;25.18,-14.01,;22.6,-14.71,;22.6,-13.17,;23.93,-12.4,;23.45,-13.27,;22.12,-14.04,;20.78,-13.27,;21.27,-12.4,;22.12,-15.58,;21.35,-16.92,;20.95,-18.41,;22.68,-17.69,;19.81,-16.92,;19.04,-15.58,;17.5,-15.58,;16.73,-16.92,;17.5,-18.25,;19.04,-18.25,;25.82,-18.9,;27.15,-19.67,;24.49,-19.67,;28.49,-18.9,;29.82,-19.67,)| Show InChI InChI=1S/C26H31N3O7S/c1-28(2)26(33)36-20-14-8-17(9-15-20)16-22(25(31)32)27-24(30)23-18-10-12-19(13-11-18)29(23)37(34,35)21-6-4-3-5-7-21/h3-9,14-15,18-19,22-23H,10-13,16H2,1-2H3,(H,27,30)(H,31,32)/t18?,19?,22-,23-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	440	n/a	n/a	n/a	n/a	7.4	23
Johnson & Johnson Pharmaceutical					Assay Description M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...				Bioorg Med Chem 14: 4208-16 (2006) Article DOI: 10.1016/j.bmc.2006.01.067 BindingDB Entry DOI: 10.7270/Q2RJ4GR4
					More data for this Ligand-Target Pair
Integrin alpha4beta1 (VLA-4) (Homo sapiens (Human))	BDBM17225 ((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...) Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r,wU:15.14,11.11,TLB:13:15:18.17:20.21,THB:23:22:18.17:20.21,(36.49,-18.9,;35.16,-19.67,;35.16,-21.21,;33.82,-18.9,;33.82,-17.36,;32.49,-19.67,;31.15,-18.9,;31.15,-17.36,;29.82,-16.59,;28.49,-17.36,;27.15,-16.59,;25.82,-17.36,;24.49,-16.59,;24.09,-15.1,;25.18,-14.01,;22.6,-14.71,;22.6,-13.17,;23.93,-12.4,;23.45,-13.27,;22.12,-14.04,;20.78,-13.27,;21.27,-12.4,;22.12,-15.58,;21.35,-16.92,;20.95,-18.41,;22.68,-17.69,;19.81,-16.92,;19.04,-15.58,;17.5,-15.58,;16.73,-16.92,;17.5,-18.25,;19.04,-18.25,;25.82,-18.9,;27.15,-19.67,;24.49,-19.67,;28.49,-18.9,;29.82,-19.67,)| Show InChI InChI=1S/C26H31N3O7S/c1-28(2)26(33)36-20-14-8-17(9-15-20)16-22(25(31)32)27-24(30)23-18-10-12-19(13-11-18)29(23)37(34,35)21-6-4-3-5-7-21/h3-9,14-15,18-19,22-23H,10-13,16H2,1-2H3,(H,27,30)(H,31,32)/t18?,19?,22-,23-/m0/s1	PDB B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	7.4	23
Johnson & Johnson Pharmaceutical					Assay Description Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA....				Bioorg Med Chem 14: 4208-16 (2006) Article DOI: 10.1016/j.bmc.2006.01.067 BindingDB Entry DOI: 10.7270/Q2RJ4GR4
					More data for this Ligand-Target Pair