BDBM50128318 4-[4-((S)-2-Carboxy-2-{[(S)-1-(3,5-dichloro-benzenesulfonyl)-2-methyl-pyrrolidine-2-carbonyl]-amino}-ethyl)-phenylcarbamoyl]-3-methylsulfanyl-pyridinium

SMILES: CSc1c[nH+]ccc1C(=O)Nc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1

InChI Key: InChIKey=UNKOTAZGQDRZGB-FIPFOOKPSA-O

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 = 50128318   

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))	BDBM50128318 (4-[4-((S)-2-Carboxy-2-{[(S)-1-(3,5-dichloro-benzen...) Show SMILES CSc1c[nH+]ccc1C(=O)Nc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C28H28Cl2N4O6S2/c1-28(9-3-11-34(28)42(39,40)21-14-18(29)13-19(30)15-21)27(38)33-23(26(36)37)12-17-4-6-20(7-5-17)32-25(35)22-8-10-31-16-24(22)41-2/h4-8,10,13-16,23H,3,9,11-12H2,1-2H3,(H,32,35)(H,33,38)(H,36,37)/p+1/t23-,28-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.60	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 [Ca2+]				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))	BDBM50128318 (4-[4-((S)-2-Carboxy-2-{[(S)-1-(3,5-dichloro-benzen...) Show SMILES CSc1c[nH+]ccc1C(=O)Nc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C28H28Cl2N4O6S2/c1-28(9-3-11-34(28)42(39,40)21-14-18(29)13-19(30)15-21)27(38)33-23(26(36)37)12-17-4-6-20(7-5-17)32-25(35)22-8-10-31-16-24(22)41-2/h4-8,10,13-16,23H,3,9,11-12H2,1-2H3,(H,32,35)(H,33,38)(H,36,37)/p+1/t23-,28-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.60	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 [Ca2+]				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))	BDBM50128318 (4-[4-((S)-2-Carboxy-2-{[(S)-1-(3,5-dichloro-benzen...) Show SMILES CSc1c[nH+]ccc1C(=O)Nc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C28H28Cl2N4O6S2/c1-28(9-3-11-34(28)42(39,40)21-14-18(29)13-19(30)15-21)27(38)33-23(26(36)37)12-17-4-6-20(7-5-17)32-25(35)22-8-10-31-16-24(22)41-2/h4-8,10,13-16,23H,3,9,11-12H2,1-2H3,(H,32,35)(H,33,38)(H,36,37)/p+1/t23-,28-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.360	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