BDBM50108322 (S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-methyl-pyrrolidine-2-carbonyl]-amino}-3-(4-diisopropylcarbamoyloxy-phenyl)-propionic acid::CHEMBL42657

SMILES: CC(C)N(C(C)C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1

InChI Key: InChIKey=XMJDMDBLEIGQSK-CUBQBAPOSA-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 = 50108322   

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
Integrin α4β7 (Homo sapiens (Human))	BDBM50108322 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...) Show SMILES CC(C)N(C(C)C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C28H35Cl2N3O7S/c1-17(2)33(18(3)4)27(37)40-22-9-7-19(8-10-22)13-24(25(34)35)31-26(36)28(5)11-6-12-32(28)41(38,39)23-15-20(29)14-21(30)16-23/h7-10,14-18,24H,6,11-13H2,1-5H3,(H,31,36)(H,34,35)/t24-,28-/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	62	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Alpha4-beta7 integrin binding affinity was determined in duplicate by a radioligand binding assay using [125I]-VCAM-Ig and a suspension of RPMI-8866 ...				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))	BDBM50108322 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...) Show SMILES CC(C)N(C(C)C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C28H35Cl2N3O7S/c1-17(2)33(18(3)4)27(37)40-22-9-7-19(8-10-22)13-24(25(34)35)31-26(36)28(5)11-6-12-32(28)41(38,39)23-15-20(29)14-21(30)16-23/h7-10,14-18,24H,6,11-13H2,1-5H3,(H,31,36)(H,34,35)/t24-,28-/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	0.220	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