BDBM50108324 Benzoic acid 4-((S)-2-carboxy-2-{[(S)-1-(3,5-dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-ethyl)-phenyl ester::CHEMBL40295

SMILES: OC(=O)[C@H](Cc1ccc(OC(=O)c2ccccc2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1

InChI Key: InChIKey=IAXOAOUFMTWSPG-ZEQRLZLVSA-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 = 50108324   

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))	BDBM50108324 (Benzoic acid 4-((S)-2-carboxy-2-{[(S)-1-(3,5-dichl...) Show SMILES OC(=O)[C@H](Cc1ccc(OC(=O)c2ccccc2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C27H24Cl2N2O7S/c28-19-14-20(29)16-22(15-19)39(36,37)31-12-4-7-24(31)25(32)30-23(26(33)34)13-17-8-10-21(11-9-17)38-27(35)18-5-2-1-3-6-18/h1-3,5-6,8-11,14-16,23-24H,4,7,12-13H2,(H,30,32)(H,33,34)/t23-,24-/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	0.450	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
Integrin α4β7 (Homo sapiens (Human))	BDBM50108324 (Benzoic acid 4-((S)-2-carboxy-2-{[(S)-1-(3,5-dichl...) Show SMILES OC(=O)[C@H](Cc1ccc(OC(=O)c2ccccc2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C27H24Cl2N2O7S/c28-19-14-20(29)16-22(15-19)39(36,37)31-12-4-7-24(31)25(32)30-23(26(33)34)13-17-8-10-21(11-9-17)38-27(35)18-5-2-1-3-6-18/h1-3,5-6,8-11,14-16,23-24H,4,7,12-13H2,(H,30,32)(H,33,34)/t23-,24-/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	43	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