BDBM50088996 (5S,8R,13R,15aS)-8-[(Adamantane-1-carbonyl)-amino]-5-methyl-7,15-dioxo-tetradecahydro-10,11-dithia-3a,6,14-triaza-cyclopentacyclotetradecene-13-carboxylic acid::CHEMBL425515

SMILES: C[C@H]1CN2CCC[C@H]2C(=O)N[C@@H](CSSC[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1)C(O)=O

InChI Key: InChIKey=RTKCAPCJZGUNIG-KHYQJUJTSA-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 = 50088996   

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))	BDBM50088996 ((5S,8R,13R,15aS)-8-[(Adamantane-1-carbonyl)-amino]...) Show SMILES C[C@H]1CN2CCC[C@H]2C(=O)N[C@@H](CSSC[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1)C(O)=O |TLB:27:26:29:21.22.23,27:22:29:28.26.25,THB:25:24:21:28.26.27,25:26:21:29.24.23| Show InChI InChI=1S/C25H38N4O5S2/c1-14-11-29-4-2-3-20(29)22(31)27-19(23(32)33)13-36-35-12-18(21(30)26-14)28-24(34)25-8-15-5-16(9-25)7-17(6-15)10-25/h14-20H,2-13H2,1H3,(H,26,30)(H,27,31)(H,28,34)(H,32,33)/t14-,15?,16?,17?,18-,19-,20-,25?/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	330	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