BDBM50109959 (S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-3-thiophen-2-yl-propionic acid::CHEMBL345563

SMILES: OC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1

InChI Key: InChIKey=NXAVFGCSONIIII-HOTGVXAUSA-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 = 50109959   

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))	BDBM50109959 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...) Show SMILES OC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C18H18Cl2N2O5S2/c19-11-7-12(20)9-14(8-11)29(26,27)22-5-1-4-16(22)17(23)21-15(18(24)25)10-13-3-2-6-28-13/h2-3,6-9,15-16H,1,4-5,10H2,(H,21,23)(H,24,25)/t15-,16-/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	0.920	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.				Bioorg Med Chem Lett 12: 637-40 (2002) BindingDB Entry DOI: 10.7270/Q2XD110X
					More data for this Ligand-Target Pair
Integrin α4β7 (Homo sapiens (Human))	BDBM50109959 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...) Show SMILES OC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C18H18Cl2N2O5S2/c19-11-7-12(20)9-14(8-11)29(26,27)22-5-1-4-16(22)17(23)21-15(18(24)25)10-13-3-2-6-28-13/h2-3,6-9,15-16H,1,4-5,10H2,(H,21,23)(H,24,25)/t15-,16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.85E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.				Bioorg Med Chem Lett 12: 637-40 (2002) BindingDB Entry DOI: 10.7270/Q2XD110X
					More data for this Ligand-Target Pair