BDBM50292420 CHEMBL480112::Cucurbitacin R

SMILES: CC(C)(O)CCC(=O)[C@@](C)(O)C1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4C(C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

InChI Key: InChIKey=ITMUUFDDBRYVNJ-PUBHZXERSA-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 = 50292420   

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
Integrin alpha-L/beta-2 (LFA-1) (Homo sapiens (Human))	BDBM50292420 (CHEMBL480112 | Cucurbitacin R) Show SMILES CC(C)(O)CCC(=O)[C@@](C)(O)C1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4C(C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C |r,c:19| Show InChI InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23,31-32,36-37H,10-15H2,1-8H3/t17?,18-,19+,20-,23?,27-,28+,29-,30+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of LFA1 expressed in human JY cells interaction with ICAM1-IG expressed in human HeLa cell monolayer after 45 mins by cell adhesion assay				J Nat Prod 57: 1498-1502 (1994) Article DOI: 10.1021/np50113a004 BindingDB Entry DOI: 10.7270/Q27081GH
					More data for this Ligand-Target Pair