BDBM50309095 2-(1-(3-cyanophenylsulfonyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)propanoic acid::CHEMBL589558

SMILES: CC1CC(C)CN(C1)C1CC(N(C1)S(=O)(=O)c1cccc(c1)C#N)C(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O

InChI Key: InChIKey=KSXOGEYJDPMNEE-UHFFFAOYSA-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 = 50309095   

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 (Homo sapiens (Human))	BDBM50309095 (2-(1-(3-cyanophenylsulfonyl)-4-(3,5-dimethylpiperi...) Show SMILES CC1CC(C)CN(C1)C1CC(N(C1)S(=O)(=O)c1cccc(c1)C#N)C(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O Show InChI InChI=1S/C34H36Cl2N6O6S/c1-20-10-21(2)18-41(17-20)25-13-30(42(19-25)49(47,48)26-5-3-4-23(11-26)14-37)32(43)40-29(34(45)46)12-22-6-8-24(9-7-22)39-33(44)31-27(35)15-38-16-28(31)36/h3-9,11,15-16,20-21,25,29-30H,10,12-13,17-19H2,1-2H3,(H,39,44)(H,40,43)(H,45,46)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.140	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human VLA4 in presence of 90% human plasma				Bioorg Med Chem Lett 20: 1173-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.009 BindingDB Entry DOI: 10.7270/Q2VH5NZV
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50309095 (2-(1-(3-cyanophenylsulfonyl)-4-(3,5-dimethylpiperi...) Show SMILES CC1CC(C)CN(C1)C1CC(N(C1)S(=O)(=O)c1cccc(c1)C#N)C(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O Show InChI InChI=1S/C34H36Cl2N6O6S/c1-20-10-21(2)18-41(17-20)25-13-30(42(19-25)49(47,48)26-5-3-4-23(11-26)14-37)32(43)40-29(34(45)46)12-22-6-8-24(9-7-22)39-33(44)31-27(35)15-38-16-28(31)36/h3-9,11,15-16,20-21,25,29-30H,10,12-13,17-19H2,1-2H3,(H,39,44)(H,40,43)(H,45,46)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.140	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human VLA4				Bioorg Med Chem Lett 20: 1173-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.009 BindingDB Entry DOI: 10.7270/Q2VH5NZV
					More data for this Ligand-Target Pair