BDBM50309096 (S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(3,3-dimethylpiperidin-1-yl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)propanoic acid::CHEMBL589750

SMILES: CC1(C)CCCN(C1)[C@@H]1C[C@H](N(C1)S(=O)(=O)c1cccc(c1)C#N)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O

InChI Key: InChIKey=MOLSBIJQBRSJQZ-MHZHKKNFSA-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 = 50309096   

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))	BDBM50309096 ((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(3,3-di...) Show SMILES CC1(C)CCCN(C1)[C@@H]1C[C@H](N(C1)S(=O)(=O)c1cccc(c1)C#N)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r| Show InChI InChI=1S/C34H36Cl2N6O6S/c1-34(2)11-4-12-41(20-34)24-15-29(42(19-24)49(47,48)25-6-3-5-22(13-25)16-37)31(43)40-28(33(45)46)14-21-7-9-23(10-8-21)39-32(44)30-26(35)17-38-18-27(30)36/h3,5-10,13,17-18,24,28-29H,4,11-12,14-15,19-20H2,1-2H3,(H,39,44)(H,40,43)(H,45,46)/t24-,28+,29+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.160	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))	BDBM50309096 ((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(3,3-di...) Show SMILES CC1(C)CCCN(C1)[C@@H]1C[C@H](N(C1)S(=O)(=O)c1cccc(c1)C#N)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r| Show InChI InChI=1S/C34H36Cl2N6O6S/c1-34(2)11-4-12-41(20-34)24-15-29(42(19-24)49(47,48)25-6-3-5-22(13-25)16-37)31(43)40-28(33(45)46)14-21-7-9-23(10-8-21)39-32(44)30-26(35)17-38-18-27(30)36/h3,5-10,13,17-18,24,28-29H,4,11-12,14-15,19-20H2,1-2H3,(H,39,44)(H,40,43)(H,45,46)/t24-,28+,29+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.160	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