BDBM50105393 (S)-3-(2'-Cyano-biphenyl-4-yl)-2-{[(S)-1-(3,5-dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-propionic acid::CHEMBL30192

SMILES: OC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1C#N)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1

InChI Key: InChIKey=FJTPRDFOASDXPB-DQEYMECFSA-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 = 50105393   

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))	BDBM50105393 ((S)-3-(2'-Cyano-biphenyl-4-yl)-2-{[(S)-1-(3,5-dich...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1C#N)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C27H23Cl2N3O5S/c28-20-13-21(29)15-22(14-20)38(36,37)32-11-3-6-25(32)26(33)31-24(27(34)35)12-17-7-9-18(10-8-17)23-5-2-1-4-19(23)16-30/h1-2,4-5,7-10,13-15,24-25H,3,6,11-12H2,(H,31,33)(H,34,35)/t24-,25-/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	0.460	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of integrin alpha4-beta1 of human Jurkat cells				Bioorg Med Chem Lett 12: 133-6 (2001) BindingDB Entry DOI: 10.7270/Q2DR2TSX
					More data for this Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50105393 ((S)-3-(2'-Cyano-biphenyl-4-yl)-2-{[(S)-1-(3,5-dich...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1C#N)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C27H23Cl2N3O5S/c28-20-13-21(29)15-22(14-20)38(36,37)32-11-3-6-25(32)26(33)31-24(27(34)35)12-17-7-9-18(10-8-17)23-5-2-1-4-19(23)16-30/h1-2,4-5,7-10,13-15,24-25H,3,6,11-12H2,(H,31,33)(H,34,35)/t24-,25-/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	0.460	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 human RPMI-8866 cells				Bioorg Med Chem Lett 11: 2709-13 (2001) BindingDB Entry DOI: 10.7270/Q22Z14V4
					More data for this Ligand-Target Pair
Integrin α4β7 (Homo sapiens (Human))	BDBM50105393 ((S)-3-(2'-Cyano-biphenyl-4-yl)-2-{[(S)-1-(3,5-dich...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1C#N)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C27H23Cl2N3O5S/c28-20-13-21(29)15-22(14-20)38(36,37)32-11-3-6-25(32)26(33)31-24(27(34)35)12-17-7-9-18(10-8-17)23-5-2-1-4-19(23)16-30/h1-2,4-5,7-10,13-15,24-25H,3,6,11-12H2,(H,31,33)(H,34,35)/t24-,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 Patents Similars	PubMed	n/a	n/a	89	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells				Bioorg Med Chem Lett 12: 133-6 (2001) BindingDB Entry DOI: 10.7270/Q2DR2TSX
					More data for this Ligand-Target Pair