BDBM50144790 (S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azetidine-2-carbonyl]-amino}-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid::CHEMBL73986

SMILES: OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1

InChI Key: InChIKey=VPIVICLWCZPBIT-VXKWHMMOSA-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 = 50144790   

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))	BDBM50144790 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C26H21Cl4N3O6S/c27-15-11-16(28)13-18(12-15)40(38,39)33-9-8-22(33)24(34)32-21(26(36)37)10-14-4-6-17(7-5-14)31-25(35)23-19(29)2-1-3-20(23)30/h1-7,11-13,21-22H,8-10H2,(H,31,35)(H,32,34)(H,36,37)/t21-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.310	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [Ca2+]/Mg2+ unactivated state of very late antigen 4 (VLA-4)				Bioorg Med Chem Lett 14: 2331-4 (2004) Article DOI: 10.1016/j.bmcl.2004.01.098 BindingDB Entry DOI: 10.7270/Q2FN15PM
					More data for this Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50144790 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C26H21Cl4N3O6S/c27-15-11-16(28)13-18(12-15)40(38,39)33-9-8-22(33)24(34)32-21(26(36)37)10-14-4-6-17(7-5-14)31-25(35)23-19(29)2-1-3-20(23)30/h1-7,11-13,21-22H,8-10H2,(H,31,35)(H,32,34)(H,36,37)/t21-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article 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 Mn2+ activated state of very late antigen 4 (VLA-4)				Bioorg Med Chem Lett 14: 2331-4 (2004) Article DOI: 10.1016/j.bmcl.2004.01.098 BindingDB Entry DOI: 10.7270/Q2FN15PM
					More data for this Ligand-Target Pair
Integrin α4β7 (Homo sapiens (Human))	BDBM50144790 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C26H21Cl4N3O6S/c27-15-11-16(28)13-18(12-15)40(38,39)33-9-8-22(33)24(34)32-21(26(36)37)10-14-4-6-17(7-5-14)31-25(35)23-19(29)2-1-3-20(23)30/h1-7,11-13,21-22H,8-10H2,(H,31,35)(H,32,34)(H,36,37)/t21-,22-/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	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Mn2+ activated state of alpha4-beta7 integrin				Bioorg Med Chem Lett 14: 2331-4 (2004) Article DOI: 10.1016/j.bmcl.2004.01.098 BindingDB Entry DOI: 10.7270/Q2FN15PM
					More data for this Ligand-Target Pair