BDBM50088994 2-[(Adamantane-1-carbonyl)-amino]-3-{2-[(adamantane-1-carbonyl)-amino]-2-methoxycarbonyl-ethyldisulfanyl}-propionic acid methyl ester::CHEMBL435722

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

InChI Key: InChIKey=CEHVLTJFHMRGDF-JCKIEHMHSA-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 = 50088994   

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))	BDBM50088994 (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)OC)NC(=O)C12CC3CC(CC(C3)C1)C2 |TLB:33:34:38:31.32.37,16:17:21:14.15.20,37:36:39:31.32.33,37:32:39:38.36.35,THB:33:32:38:39.34.35,16:15:21:22.17.18,18:19:14:22.17.16,18:17:14:21.19.20| Show InChI InChI=1S/C30H44N2O6S2/c1-37-25(33)23(31-27(35)29-9-17-3-18(10-29)5-19(4-17)11-29)15-39-40-16-24(26(34)38-2)32-28(36)30-12-20-6-21(13-30)8-22(7-20)14-30/h17-24H,3-16H2,1-2H3,(H,31,35)(H,32,36)/t17?,18?,19?,20?,21?,22?,23-,24-,29?,30?/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	>8.00E+5	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