BDBM50088999 2-[(1-Acetyl-pyrrolidine-2-carbonyl)-amino]-3-{2-[(adamantane-1-carbonyl)-amino]-2-methoxycarbonyl-ethyldisulfanyl}-propionic acid::CHEMBL368524

SMILES: COC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(O)=O)NC(=O)C12CC3CC(CC(C3)C1)C2

InChI Key: InChIKey=YDYAANGTXBLIKA-JTMBZJAXSA-N

Data: 1 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 1 hit for monomerid = 50088999   

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))	BDBM50088999 (2-[(1-Acetyl-pyrrolidine-2-carbonyl)-amino]-3-{2-[...) Show SMILES COC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(O)=O)NC(=O)C12CC3CC(CC(C3)C1)C2 |TLB:30:31:35:28.29.34,34:33:36:28.29.30,34:29:36:35.33.32,THB:30:29:35:36.31.32| Show InChI InChI=1S/C25H37N3O7S2/c1-14(29)28-5-3-4-20(28)21(30)26-18(22(31)32)12-36-37-13-19(23(33)35-2)27-24(34)25-9-15-6-16(10-25)8-17(7-15)11-25/h15-20H,3-13H2,1-2H3,(H,26,30)(H,27,34)(H,31,32)/t15?,16?,17?,18-,19-,20-,25?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.52E+4	n/a	n/a	n/a	n/a	n/a	n/a
Celltech Chiroscience Curated by ChEMBL					Assay Description Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells				Bioorg Med Chem Lett 10: 993-5 (2000) BindingDB Entry DOI: 10.7270/Q2RJ4KRC
					More data for this Ligand-Target Pair