BDBM50109912 (S)-2-((S)-1-(3,5-dichlorophenylsulfonyl)pyrrolidine-2-carboxamido)-3-phenylpropanoic acid::(S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-3-phenyl-propionic acid::CHEMBL347903

SMILES: OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1

InChI Key: InChIKey=DBUZBTZXIHIIOJ-ROUUACIJSA-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 = 50109912   

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))	BDBM50109912 ((S)-2-((S)-1-(3,5-dichlorophenylsulfonyl)pyrrolidi...) Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C20H20Cl2N2O5S/c21-14-10-15(22)12-16(11-14)30(28,29)24-8-4-7-18(24)19(25)23-17(20(26)27)9-13-5-2-1-3-6-13/h1-3,5-6,10-12,17-18H,4,7-9H2,(H,23,25)(H,26,27)/t17-,18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.40	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
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50109912 ((S)-2-((S)-1-(3,5-dichlorophenylsulfonyl)pyrrolidi...) Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C20H20Cl2N2O5S/c21-14-10-15(22)12-16(11-14)30(28,29)24-8-4-7-18(24)19(25)23-17(20(26)27)9-13-5-2-1-3-6-13/h1-3,5-6,10-12,17-18H,4,7-9H2,(H,23,25)(H,26,27)/t17-,18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50109912 ((S)-2-((S)-1-(3,5-dichlorophenylsulfonyl)pyrrolidi...) Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C20H20Cl2N2O5S/c21-14-10-15(22)12-16(11-14)30(28,29)24-8-4-7-18(24)19(25)23-17(20(26)27)9-13-5-2-1-3-6-13/h1-3,5-6,10-12,17-18H,4,7-9H2,(H,23,25)(H,26,27)/t17-,18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]VCAMIg from VLA4 expressed in Jurkat cells				Bioorg Med Chem Lett 18: 1688-91 (2008) Article DOI: 10.1016/j.bmcl.2008.01.045 BindingDB Entry DOI: 10.7270/Q20G3M01
					More data for this Ligand-Target Pair