BDBM50088998 (R)-2-[((R)-3-Acetyl-thiazolidine-4-carbonyl)-amino]-3-{2-[(adamantane-1-carbonyl)-amino]-ethyldisulfanyl}-propionic acid::CHEMBL360659

SMILES: CC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSSCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(O)=O

InChI Key: InChIKey=FIABCMKOASPXMW-NSHYTLASSA-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 = 50088998   

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))	BDBM50088998 ((R)-2-[((R)-3-Acetyl-thiazolidine-4-carbonyl)-amin...) Show SMILES CC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSSCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(O)=O |TLB:27:26:29:21.22.23,27:22:29:28.26.25,THB:25:26:21:29.24.23,25:24:21:28.26.27| Show InChI InChI=1S/C22H33N3O5S3/c1-13(26)25-12-31-11-18(25)19(27)24-17(20(28)29)10-33-32-3-2-23-21(30)22-7-14-4-15(8-22)6-16(5-14)9-22/h14-18H,2-12H2,1H3,(H,23,30)(H,24,27)(H,28,29)/t14?,15?,16?,17-,18-,22?/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	280	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