BDBM50309094 (S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(4-methylpiperidin-1-yl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)propanoic acid::CHEMBL601896

SMILES: CC1CCN(CC1)[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=BOLRFCDFAQTBDV-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 = 50309094   

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))	BDBM50309094 ((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(4-meth...) Show SMILES CC1CCN(CC1)[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/C33H34Cl2N6O6S/c1-20-9-11-40(12-10-20)24-15-29(41(19-24)48(46,47)25-4-2-3-22(13-25)16-36)31(42)39-28(33(44)45)14-21-5-7-23(8-6-21)38-32(43)30-26(34)17-37-18-27(30)35/h2-8,13,17-18,20,24,28-29H,9-12,14-15,19H2,1H3,(H,38,43)(H,39,42)(H,44,45)/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))	BDBM50309094 ((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(4-meth...) Show SMILES CC1CCN(CC1)[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/C33H34Cl2N6O6S/c1-20-9-11-40(12-10-20)24-15-29(41(19-24)48(46,47)25-4-2-3-22(13-25)16-36)31(42)39-28(33(44)45)14-21-5-7-23(8-6-21)38-32(43)30-26(34)17-37-18-27(30)35/h2-8,13,17-18,20,24,28-29H,9-12,14-15,19H2,1H3,(H,38,43)(H,39,42)(H,44,45)/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