BDBM50111253 (S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-phenyl}-2-(3,4-dioxo-2-piperazin-1-yl-cyclobut-1-enylamino)-propionic acid::CHEMBL9866

SMILES: OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(N2CCNCC2)c(=O)c1=O

InChI Key: InChIKey=RFLDUYYZTUWTEG-INIZCTEOSA-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 = 50111253   

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
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50111253 ((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(N2CCNCC2)c(=O)c1=O Show InChI InChI=1S/C23H21Cl2N5O5/c24-14-10-27-11-15(25)17(14)22(33)28-13-3-1-12(2-4-13)9-16(23(34)35)29-18-19(21(32)20(18)31)30-7-5-26-6-8-30/h1-4,10-11,16,26,29H,5-9H2,(H,28,33)(H,34,35)/t16-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Celltech R&D Ltd Curated by ChEMBL					Assay Description Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)				Bioorg Med Chem Lett 12: 1051-4 (2002) BindingDB Entry DOI: 10.7270/Q24T6HQ1
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50111253 ((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(N2CCNCC2)c(=O)c1=O Show InChI InChI=1S/C23H21Cl2N5O5/c24-14-10-27-11-15(25)17(14)22(33)28-13-3-1-12(2-4-13)9-16(23(34)35)29-18-19(21(32)20(18)31)30-7-5-26-6-8-30/h1-4,10-11,16,26,29H,5-9H2,(H,28,33)(H,34,35)/t16-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Celltech R&D Ltd Curated by ChEMBL					Assay Description Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay				Bioorg Med Chem Lett 12: 1051-4 (2002) BindingDB Entry DOI: 10.7270/Q24T6HQ1
					More data for this Ligand-Target Pair