BDBM50088993 2-[(Adamantane-1-carbonyl)-amino]-3-{2-[(adamantane-1-carbonyl)-amino]-2-methoxycarbonyl-ethyldisulfanyl}-propionic acid::CHEMBL367596

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

InChI Key: InChIKey=ZXTLIZPIFBLEJG-OOXLLSTPSA-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 = 50088993   

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))	BDBM50088993 (2-[(Adamantane-1-carbonyl)-amino]-3-{2-[(adamantan...) Show SMILES COC(=O)[C@H](CSSC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(O)=O)NC(=O)C12CC3CC(CC(C3)C1)C2 |TLB:16:17:21:14.15.20,32:33:37:30.31.36,20:19:22:14.15.16,20:15:22:21.19.18,THB:16:15:21:22.17.18,32:31:37:38.33.34,34:35:30:38.33.32,34:33:30:37.35.36| Show InChI InChI=1S/C29H42N2O6S2/c1-37-25(34)23(31-27(36)29-11-19-5-20(12-29)7-21(6-19)13-29)15-39-38-14-22(24(32)33)30-26(35)28-8-16-2-17(9-28)4-18(3-16)10-28/h16-23H,2-15H2,1H3,(H,30,35)(H,31,36)(H,32,33)/t16?,17?,18?,19?,20?,21?,22-,23-,28?,29?/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	5.10E+3	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