BDBM50108329 (S)-3-(4-tert-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichloro-benzenesulfonyl)-2-methyl-pyrrolidine-2-carbonyl]-amino}-propionic acid::CHEMBL418439

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

InChI Key: InChIKey=CSMQOKNTHTXJFG-OFVILXPXSA-N

Data: 4 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 4 hits for monomerid = 50108329   

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))	BDBM50108329 ((S)-3-(4-tert-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichlo...) Show SMILES CC(C)(C)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/C25H30Cl2N2O6S/c1-24(2,3)35-19-8-6-16(7-9-19)12-21(22(30)31)28-23(32)25(4)10-5-11-29(25)36(33,34)20-14-17(26)13-18(27)15-20/h6-9,13-15,21H,5,10-12H2,1-4H3,(H,28,32)(H,30,31)/t21-,25-/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	646	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))	BDBM50108329 ((S)-3-(4-tert-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichlo...) Show SMILES CC(C)(C)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/C25H30Cl2N2O6S/c1-24(2,3)35-19-8-6-16(7-9-19)12-21(22(30)31)28-23(32)25(4)10-5-11-29(25)36(33,34)20-14-17(26)13-18(27)15-20/h6-9,13-15,21H,5,10-12H2,1-4H3,(H,28,32)(H,30,31)/t21-,25-/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	647	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))	BDBM50108329 ((S)-3-(4-tert-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichlo...) Show SMILES CC(C)(C)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/C25H30Cl2N2O6S/c1-24(2,3)35-19-8-6-16(7-9-19)12-21(22(30)31)28-23(32)25(4)10-5-11-29(25)36(33,34)20-14-17(26)13-18(27)15-20/h6-9,13-15,21H,5,10-12H2,1-4H3,(H,28,32)(H,30,31)/t21-,25-/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	0.270	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
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50108329 ((S)-3-(4-tert-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichlo...) Show SMILES CC(C)(C)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/C25H30Cl2N2O6S/c1-24(2,3)35-19-8-6-16(7-9-19)12-21(22(30)31)28-23(32)25(4)10-5-11-29(25)36(33,34)20-14-17(26)13-18(27)15-20/h6-9,13-15,21H,5,10-12H2,1-4H3,(H,28,32)(H,30,31)/t21-,25-/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	0.270	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