BDBM16836 (2S)-2-{[(3S)-2-(3-{[(tert-butoxy)carbonyl]amino}propanoyl)-2-azabicyclo[2.2.2]octan-3-yl]formamido}-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}propanoic acid::azabicyclo[2.2.2]octane derivative, 21

SMILES: CC(C)(C)OC(=O)NCCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O

InChI Key: InChIKey=IEGLXKUQOQVGGA-VUFXRGBUSA-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 = 16836   

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 alpha-4/beta-7 (Homo sapiens (Human))	BDBM16836 ((2S)-2-{[(3S)-2-(3-{[(tert-butoxy)carbonyl]amino}p...) Show SMILES CC(C)(C)OC(=O)NCCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r,wU:19.21,23.24,TLB:20:19:15.14:17.18,THB:10:12:15.14:17.18,(3.24,-11.96,;4.58,-11.19,;4.58,-9.65,;3.24,-10.42,;5.91,-11.96,;7.25,-11.19,;7.25,-9.65,;8.58,-11.96,;9.91,-11.19,;11.25,-11.96,;12.58,-11.19,;13.91,-11.96,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,)| Show InChI InChI=1S/C31H37Cl2N5O7/c1-31(2,3)45-30(44)35-13-12-24(39)38-20-10-6-18(7-11-20)26(38)28(41)37-23(29(42)43)14-17-4-8-19(9-5-17)36-27(40)25-21(32)15-34-16-22(25)33/h4-5,8-9,15-16,18,20,23,26H,6-7,10-14H2,1-3H3,(H,35,44)(H,36,40)(H,37,41)(H,42,43)/t18?,20?,23-,26-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	4
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 13: 6693-702 (2005) Article DOI: 10.1016/j.bmc.2005.07.022 BindingDB Entry DOI: 10.7270/Q2TD9VM1
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16836 ((2S)-2-{[(3S)-2-(3-{[(tert-butoxy)carbonyl]amino}p...) Show SMILES CC(C)(C)OC(=O)NCCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r,wU:19.21,23.24,TLB:20:19:15.14:17.18,THB:10:12:15.14:17.18,(3.24,-11.96,;4.58,-11.19,;4.58,-9.65,;3.24,-10.42,;5.91,-11.96,;7.25,-11.19,;7.25,-9.65,;8.58,-11.96,;9.91,-11.19,;11.25,-11.96,;12.58,-11.19,;13.91,-11.96,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,)| Show InChI InChI=1S/C31H37Cl2N5O7/c1-31(2,3)45-30(44)35-13-12-24(39)38-20-10-6-18(7-11-20)26(38)28(41)37-23(29(42)43)14-17-4-8-19(9-5-17)36-27(40)25-21(32)15-34-16-22(25)33/h4-5,8-9,15-16,18,20,23,26H,6-7,10-14H2,1-3H3,(H,35,44)(H,36,40)(H,37,41)(H,42,43)/t18?,20?,23-,26-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	7.4	22
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 13: 6693-702 (2005) Article DOI: 10.1016/j.bmc.2005.07.022 BindingDB Entry DOI: 10.7270/Q2TD9VM1
					More data for this Ligand-Target Pair