BDBM50372991 CHEMBL256664

SMILES: COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cncc2Cl)C(O)=O)cc1

InChI Key: InChIKey=VVRIPMSPBSGFPZ-HNNXBMFYSA-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 = 50372991   

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))	BDBM50372991 (CHEMBL256664) Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cncc2Cl)C(O)=O)cc1 Show InChI InChI=1S/C21H18Cl2N4O5/c1-27-20(29)17(16(32-2)10-25-27)12-5-3-11(4-6-12)7-15(21(30)31)26-19(28)18-13(22)8-24-9-14(18)23/h3-6,8-10,15H,7H2,1-2H3,(H,26,28)(H,30,31)/t15-/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	5	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research& Development Curated by ChEMBL					Assay Description Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1				Bioorg Med Chem Lett 18: 1331-5 (2008) Article DOI: 10.1016/j.bmcl.2008.01.022 BindingDB Entry DOI: 10.7270/Q2TD9Z6W
					More data for this Ligand-Target Pair
Integrin α4β7 (Homo sapiens (Human))	BDBM50372991 (CHEMBL256664) Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cncc2Cl)C(O)=O)cc1 Show InChI InChI=1S/C21H18Cl2N4O5/c1-27-20(29)17(16(32-2)10-25-27)12-5-3-11(4-6-12)7-15(21(30)31)26-19(28)18-13(22)8-24-9-14(18)23/h3-6,8-10,15H,7H2,1-2H3,(H,26,28)(H,30,31)/t15-/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	18	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research& Development Curated by ChEMBL					Assay Description Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1				Bioorg Med Chem Lett 18: 1331-5 (2008) Article DOI: 10.1016/j.bmcl.2008.01.022 BindingDB Entry DOI: 10.7270/Q2TD9Z6W
					More data for this Ligand-Target Pair