BDBM50108335 (S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-3-(4-hydroxy-phenyl)-propionic acid::CHEMBL295018

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

InChI Key: InChIKey=SPYRCTMYBNFJRX-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 = 50108335   

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))	BDBM50108335 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...) Show SMILES OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C20H20Cl2N2O6S/c21-13-9-14(22)11-16(10-13)31(29,30)24-7-1-2-18(24)19(26)23-17(20(27)28)8-12-3-5-15(25)6-4-12/h3-6,9-11,17-18,25H,1-2,7-8H2,(H,23,26)(H,27,28)/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	0.340	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))	BDBM50108335 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...) Show SMILES OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C20H20Cl2N2O6S/c21-13-9-14(22)11-16(10-13)31(29,30)24-7-1-2-18(24)19(26)23-17(20(27)28)8-12-3-5-15(25)6-4-12/h3-6,9-11,17-18,25H,1-2,7-8H2,(H,23,26)(H,27,28)/t17-,18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	820	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 Alpha4-beta7 integrin of RPMI-8866 cells				Bioorg Med Chem Lett 12: 159-63 (2001) BindingDB Entry DOI: 10.7270/Q2WS8SJB
					More data for this Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50108335 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...) Show SMILES OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C20H20Cl2N2O6S/c21-13-9-14(22)11-16(10-13)31(29,30)24-7-1-2-18(24)19(26)23-17(20(27)28)8-12-3-5-15(25)6-4-12/h3-6,9-11,17-18,25H,1-2,7-8H2,(H,23,26)(H,27,28)/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	0.340	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...				Bioorg Med Chem Lett 12: 159-63 (2001) BindingDB Entry DOI: 10.7270/Q2WS8SJB
					More data for this Ligand-Target Pair