BDBM50525262 CHEMBL4444347

SMILES: COc1c2CCc3cc(\C=N\NC(=S)NC4CCCCC4)c(C(O)=O)c(O)c3-c2c(O)c2C(=O)c3cc(O)c(C)cc3C(=O)c12

InChI Key: InChIKey=DIXUWSOPYDFCGN-RPUDKEGQSA-N

Data: 1 KI  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 2 hits for monomerid = 50525262   

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
Steryl-sulfatase (Homo sapiens (Human))	BDBM50525262 (CHEMBL4444347) Show SMILES COc1c2CCc3cc(\C=N\NC(=S)NC4CCCCC4)c(C(O)=O)c(O)c3-c2c(O)c2C(=O)c3cc(O)c(C)cc3C(=O)c12 Show InChI InChI=1S/C33H31N3O8S/c1-14-10-19-20(12-21(14)37)27(38)25-26(28(19)39)31(44-2)18-9-8-15-11-16(13-34-36-33(45)35-17-6-4-3-5-7-17)23(32(42)43)29(40)22(15)24(18)30(25)41/h10-13,17,37,40-41H,3-9H2,1-2H3,(H,42,43)(H2,35,36,45)/b34-13+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of sulfatase (unknown origin) using [3H]E1S as substrate after 20 mins by scintillation counting method				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50525262 (CHEMBL4444347) Show SMILES COc1c2CCc3cc(\C=N\NC(=S)NC4CCCCC4)c(C(O)=O)c(O)c3-c2c(O)c2C(=O)c3cc(O)c(C)cc3C(=O)c12 Show InChI InChI=1S/C33H31N3O8S/c1-14-10-19-20(12-21(14)37)27(38)25-26(28(19)39)31(44-2)18-9-8-15-11-16(13-34-36-33(45)35-17-6-4-3-5-7-17)23(32(42)43)29(40)22(15)24(18)30(25)41/h10-13,17,37,40-41H,3-9H2,1-2H3,(H,42,43)(H2,35,36,45)/b34-13+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	460	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of sulfatase (unknown origin) using [3H]E1S as substrate after 20 mins by scintillation counting method				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023
					More data for this Ligand-Target Pair