BDBM50231813 (2S,4aR,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-10-((2S,3R,4S,5R)-3,4,5-trihydroxy-tetrahydro-2H-pyran-2-yloxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid::3-O-beta-D-xylopiranosylphytolaccagenin::CHEMBL258392

SMILES: COC(=O)[C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O

InChI Key: InChIKey=SFZVDNKTWPZIJG-ACNZYQHGSA-N

Data: 2 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 2 hits for monomerid = 50231813   

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
Chitin synthase 1 (Saccharomyces cerevisiae)	BDBM50231813 ((2S,4aR,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-11-...) Show SMILES COC(=O)[C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O |r,c:13| Show InChI InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/t20-,21-,22+,23+,24+,25-,26+,27-,28-,31-,32-,33-,34+,35+,36-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>400	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Nacional de Rosario Curated by ChEMBL					Assay Description Inhibition of chitin synthase 1 in Saccharomyces cerevisiae assessed as incorporation of [14C]N-Acetylglucosamine after 90 mins				J Nat Prod 71: 1720-5 (2008) Article DOI: 10.1021/np070660i BindingDB Entry DOI: 10.7270/Q2513Z1P
					More data for this Ligand-Target Pair
Chitin synthase 1 (Saccharomyces cerevisiae)	BDBM50231813 ((2S,4aR,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-11-...) Show SMILES COC(=O)[C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O |r,c:13| Show InChI InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/t20-,21-,22+,23+,24+,25-,26+,27-,28-,31-,32-,33-,34+,35+,36-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>400	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Nacional de Rosario Curated by ChEMBL					Assay Description Inhibition of chitin synthase 1 in Saccharomyces cerevisiae assessed as incorporation of [14C]-N-Acetylglucosamine after 90 mins				J Nat Prod 71: 1720-5 (2008) Article DOI: 10.1021/np070660i BindingDB Entry DOI: 10.7270/Q2513Z1P
					More data for this Ligand-Target Pair