BDBM50130917 CHEMBL3632944

SMILES: [H][C@@]12CC(=O)[C@@]3(C)[C@@]([H])(C=CC4=C([C@H](C)C[C@H](O)[C@H](O)C(C)(C)O)C(=O)C[C@]34C)[C@@]1(C)CCC(=O)C2(C)C

InChI Key: InChIKey=MERCJFBNQLQGLG-BFAYCBBUSA-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 = 50130917   

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
Carboxylesterase 2 (Homo sapiens (Human))	BDBM50130917 (CHEMBL3632944) Show SMILES [H][C@@]12CC(=O)[C@@]3(C)[C@@]([H])(C=CC4=C([C@H](C)C[C@H](O)[C@H](O)C(C)(C)O)C(=O)C[C@]34C)[C@@]1(C)CCC(=O)C2(C)C |r,c:9,11| Show InChI InChI=1S/C30H44O6/c1-16(13-18(31)25(35)27(4,5)36)24-17-9-10-20-28(6)12-11-22(33)26(2,3)21(28)14-23(34)30(20,8)29(17,7)15-19(24)32/h9-10,16,18,20-21,25,31,35-36H,11-15H2,1-8H3/t16-,18+,20+,21+,25+,28-,29+,30-/m1/s1	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Liaoning University of Traditional Chinese Medicine Curated by ChEMBL					Assay Description Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay				J Nat Prod 78: 2372-80 (2015) BindingDB Entry DOI: 10.7270/Q20K2BDR
					More data for this Ligand-Target Pair