BDBM50437668 CHEMBL2407099

SMILES: CCN(CC)c1ncc(N(CC)C(C)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1

InChI Key: InChIKey=XUKXBXMAAGAYNG-NRFANRHFSA-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 = 50437668   

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))	BDBM50437668 (CHEMBL2407099) Show SMILES CCN(CC)c1ncc(N(CC)C(C)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C26H36N6O5/c1-5-30(6-2)25-27-17-22(32(7-3)18(4)33)23(29-25)28-21(24(34)35)16-19-10-12-20(13-11-19)37-26(36)31-14-8-9-15-31/h10-13,17,21H,5-9,14-16H2,1-4H3,(H,34,35)(H,27,28,29)/t21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	823	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin				Bioorg Med Chem Lett 23: 4370-3 (2013) Article DOI: 10.1016/j.bmcl.2013.05.076 BindingDB Entry DOI: 10.7270/Q22J6D91
					More data for this Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50437668 (CHEMBL2407099) Show SMILES CCN(CC)c1ncc(N(CC)C(C)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C26H36N6O5/c1-5-30(6-2)25-27-17-22(32(7-3)18(4)33)23(29-25)28-21(24(34)35)16-19-10-12-20(13-11-19)37-26(36)31-14-8-9-15-31/h10-13,17,21H,5-9,14-16H2,1-4H3,(H,34,35)(H,27,28,29)/t21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin				Bioorg Med Chem Lett 23: 4370-3 (2013) Article DOI: 10.1016/j.bmcl.2013.05.076 BindingDB Entry DOI: 10.7270/Q22J6D91
					More data for this Ligand-Target Pair
Integrin α4β7 (Homo sapiens (Human))	BDBM50437668 (CHEMBL2407099) Show SMILES CCN(CC)c1ncc(N(CC)C(C)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C26H36N6O5/c1-5-30(6-2)25-27-17-22(32(7-3)18(4)33)23(29-25)28-21(24(34)35)16-19-10-12-20(13-11-19)37-26(36)31-14-8-9-15-31/h10-13,17,21H,5-9,14-16H2,1-4H3,(H,34,35)(H,27,28,29)/t21-/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	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1				Bioorg Med Chem Lett 23: 4370-3 (2013) Article DOI: 10.1016/j.bmcl.2013.05.076 BindingDB Entry DOI: 10.7270/Q22J6D91
					More data for this Ligand-Target Pair