BDBM16867 (2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octan-3-yl]formamido}-3-{4-[(2,6-dichlorobenzene)amido]phenyl}propanoic acid::CHEMBL156019::azabicyclo[2.2.2]octane derivative, 5

SMILES: OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1

InChI Key: InChIKey=MBWMZHLHDZJOJJ-RHPLHXODSA-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 = 16867   

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 alpha4beta1 (VLA-4) (Homo sapiens (Human))	BDBM16867 ((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1 |r,wU:25.26,wD:3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(12.01,-6.54,;13.34,-5.77,;13.34,-4.23,;14.67,-6.54,;16.01,-5.77,;17.34,-6.54,;18.67,-5.77,;20.01,-6.54,;20.01,-8.08,;21.34,-8.85,;22.67,-8.08,;22.67,-6.54,;24.01,-8.85,;25.34,-8.08,;25.34,-6.54,;26.68,-8.85,;26.68,-10.39,;25.34,-11.16,;24.01,-10.39,;22.67,-11.16,;18.67,-8.85,;17.34,-8.08,;14.67,-8.08,;13.58,-9.17,;13.98,-10.66,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.18,-11.14,;13.67,-11.54,;12.18,-12.68,;10.69,-11.54,;10.25,-13.01,;8.75,-13.37,;7.7,-12.25,;8.14,-10.78,;9.64,-10.42,)| Show InChI InChI=1S/C30H29Cl2N3O6S/c31-23-7-4-8-24(32)26(23)28(36)33-20-13-9-18(10-14-20)17-25(30(38)39)34-29(37)27-19-11-15-21(16-12-19)35(27)42(40,41)22-5-2-1-3-6-22/h1-10,13-14,19,21,25,27H,11-12,15-17H2,(H,33,36)(H,34,37)(H,38,39)/t19?,21?,25-,27-/m0/s1	PDB B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	4
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
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM16867 ((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1 |r,wU:25.26,wD:3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(12.01,-6.54,;13.34,-5.77,;13.34,-4.23,;14.67,-6.54,;16.01,-5.77,;17.34,-6.54,;18.67,-5.77,;20.01,-6.54,;20.01,-8.08,;21.34,-8.85,;22.67,-8.08,;22.67,-6.54,;24.01,-8.85,;25.34,-8.08,;25.34,-6.54,;26.68,-8.85,;26.68,-10.39,;25.34,-11.16,;24.01,-10.39,;22.67,-11.16,;18.67,-8.85,;17.34,-8.08,;14.67,-8.08,;13.58,-9.17,;13.98,-10.66,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.18,-11.14,;13.67,-11.54,;12.18,-12.68,;10.69,-11.54,;10.25,-13.01,;8.75,-13.37,;7.7,-12.25,;8.14,-10.78,;9.64,-10.42,)| Show InChI InChI=1S/C30H29Cl2N3O6S/c31-23-7-4-8-24(32)26(23)28(36)33-20-13-9-18(10-14-20)17-25(30(38)39)34-29(37)27-19-11-15-21(16-12-19)35(27)42(40,41)22-5-2-1-3-6-22/h1-10,13-14,19,21,25,27H,11-12,15-17H2,(H,33,36)(H,34,37)(H,38,39)/t19?,21?,25-,27-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development Curated by ChEMBL					Assay Description In vitro inhibition of binding of integrin alpha4-beta1 to immobilized VCAM-1 expressed on endothelial cell surface.				Bioorg Med Chem Lett 14: 591-6 (2004) BindingDB Entry DOI: 10.7270/Q28S4PB9
					More data for this Ligand-Target Pair
Integrin alpha4beta7 (Homo sapiens (Human))	BDBM16867 ((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1 |r,wU:25.26,wD:3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(12.01,-6.54,;13.34,-5.77,;13.34,-4.23,;14.67,-6.54,;16.01,-5.77,;17.34,-6.54,;18.67,-5.77,;20.01,-6.54,;20.01,-8.08,;21.34,-8.85,;22.67,-8.08,;22.67,-6.54,;24.01,-8.85,;25.34,-8.08,;25.34,-6.54,;26.68,-8.85,;26.68,-10.39,;25.34,-11.16,;24.01,-10.39,;22.67,-11.16,;18.67,-8.85,;17.34,-8.08,;14.67,-8.08,;13.58,-9.17,;13.98,-10.66,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.18,-11.14,;13.67,-11.54,;12.18,-12.68,;10.69,-11.54,;10.25,-13.01,;8.75,-13.37,;7.7,-12.25,;8.14,-10.78,;9.64,-10.42,)| Show InChI InChI=1S/C30H29Cl2N3O6S/c31-23-7-4-8-24(32)26(23)28(36)33-20-13-9-18(10-14-20)17-25(30(38)39)34-29(37)27-19-11-15-21(16-12-19)35(27)42(40,41)22-5-2-1-3-6-22/h1-10,13-14,19,21,25,27H,11-12,15-17H2,(H,33,36)(H,34,37)(H,38,39)/t19?,21?,25-,27-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	94	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