BDBM50128327 (S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-methyl-pyrrolidine-2-carbonyl]-amino}-3-{4-[(pyridine-3-carbonyl)-amino]-phenyl}-propionic acid::CHEMBL53733

SMILES: C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2cccnc2)cc1)C(O)=O

InChI Key: InChIKey=QDGGQCVCHRACBF-HOFKKMOUSA-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 = 50128327   

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
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50128327 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...) Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2cccnc2)cc1)C(O)=O Show InChI InChI=1S/C27H26Cl2N4O6S/c1-27(9-3-11-33(27)40(38,39)22-14-19(28)13-20(29)15-22)26(37)32-23(25(35)36)12-17-5-7-21(8-6-17)31-24(34)18-4-2-10-30-16-18/h2,4-8,10,13-16,23H,3,9,11-12H2,1H3,(H,31,34)(H,32,37)(H,35,36)/t23-,27-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+				Bioorg Med Chem Lett 13: 1891-5 (2003) BindingDB Entry DOI: 10.7270/Q2JW8G62
					More data for this Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50128327 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...) Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2cccnc2)cc1)C(O)=O Show InChI InChI=1S/C27H26Cl2N4O6S/c1-27(9-3-11-33(27)40(38,39)22-14-19(28)13-20(29)15-22)26(37)32-23(25(35)36)12-17-5-7-21(8-6-17)31-24(34)18-4-2-10-30-16-18/h2,4-8,10,13-16,23H,3,9,11-12H2,1H3,(H,31,34)(H,32,37)(H,35,36)/t23-,27-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.270	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+				Bioorg Med Chem Lett 13: 1891-5 (2003) BindingDB Entry DOI: 10.7270/Q2JW8G62
					More data for this Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50128327 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...) Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2cccnc2)cc1)C(O)=O Show InChI InChI=1S/C27H26Cl2N4O6S/c1-27(9-3-11-33(27)40(38,39)22-14-19(28)13-20(29)15-22)26(37)32-23(25(35)36)12-17-5-7-21(8-6-17)31-24(34)18-4-2-10-30-16-18/h2,4-8,10,13-16,23H,3,9,11-12H2,1H3,(H,31,34)(H,32,37)(H,35,36)/t23-,27-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+				Bioorg Med Chem Lett 13: 1891-5 (2003) BindingDB Entry DOI: 10.7270/Q2JW8G62
					More data for this Ligand-Target Pair