BDBM50108332 1H-Pyrrole-2-carboxylic acid 4-((S)-2-carboxy-2-{[(S)-1-(3,5-dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-ethyl)-phenyl ester::CHEMBL41129

SMILES: OC(=O)[C@H](Cc1ccc(OC(=O)c2ccc[nH]2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1

InChI Key: InChIKey=OEJOIHNKFVHVEB-VXKWHMMOSA-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 = 50108332   

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))	BDBM50108332 (1H-Pyrrole-2-carboxylic acid 4-((S)-2-carboxy-2-{[...) Show SMILES OC(=O)[C@H](Cc1ccc(OC(=O)c2ccc[nH]2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C25H23Cl2N3O7S/c26-16-12-17(27)14-19(13-16)38(35,36)30-10-2-4-22(30)23(31)29-21(24(32)33)11-15-5-7-18(8-6-15)37-25(34)20-3-1-9-28-20/h1,3,5-9,12-14,21-22,28H,2,4,10-11H2,(H,29,31)(H,32,33)/t21-,22-/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	0.260	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))	BDBM50108332 (1H-Pyrrole-2-carboxylic acid 4-((S)-2-carboxy-2-{[...) Show SMILES OC(=O)[C@H](Cc1ccc(OC(=O)c2ccc[nH]2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C25H23Cl2N3O7S/c26-16-12-17(27)14-19(13-16)38(35,36)30-10-2-4-22(30)23(31)29-21(24(32)33)11-15-5-7-18(8-6-15)37-25(34)20-3-1-9-28-20/h1,3,5-9,12-14,21-22,28H,2,4,10-11H2,(H,29,31)(H,32,33)/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 Patents Similars	PubMed	n/a	n/a	13	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