Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Smoothened homolog' and Ligand = 'BDBM50522386'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Smoothened homolog (Mus musculus)	BDBM50522386 (CHEMBL4543531) Show SMILES C[C@@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(NC(=O)c3ccc(O)cc3)cc2)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C34H33Cl2N3O5/c1-34(31-15-4-24(35)20-32(31)36)43-22-30(44-34)21-42-29-13-9-27(10-14-29)39-18-16-38(17-19-39)26-7-5-25(6-8-26)37-33(41)23-2-11-28(40)12-3-23/h2-15,20,30,40H,16-19,21-22H2,1H3,(H,37,41)/t30-,34+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
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