BDBM50309080 (S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(1H-1,2,4-triazol-1-yl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)propanoic acid::CHEMBL601469

SMILES: OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)n1cncn1

InChI Key: InChIKey=SRARTUKACIVLMP-YNJKOYDBSA-N

Data: 1 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 1 hit for monomerid = 50309080   

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))	BDBM50309080 ((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(1H-1,2...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)n1cncn1 |r| Show InChI InChI=1S/C29H24Cl2N8O6S/c30-22-12-33-13-23(31)26(22)28(41)36-19-6-4-17(5-7-19)9-24(29(42)43)37-27(40)25-10-20(38-16-34-15-35-38)14-39(25)46(44,45)21-3-1-2-18(8-21)11-32/h1-8,12-13,15-16,20,24-25H,9-10,14H2,(H,36,41)(H,37,40)(H,42,43)/t20-,24+,25+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.550	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