Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Nuclear receptor ROR-gamma' and Ligand = 'BDBM351630'   

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
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM351630 (US9796710, Compound 13) Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@H](CO)NC(=O)c1cnc2[C@H](COC)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1 |r,wU:30.34,11.14,wD:27.27,21.22,(12.26,-2.97,;10.91,-3.72,;9.59,-2.93,;8.8,-4.26,;10.38,-1.61,;8.27,-2.15,;8.2,-.53,;6.87,.24,;5.53,-.53,;5.53,-2.07,;6.87,-2.84,;4.2,.24,;4.2,1.78,;5.53,2.55,;2.87,-.53,;1.53,.24,;1.53,1.78,;.2,-.53,;.2,-2.07,;-1.13,-2.84,;-2.47,-2.07,;-3.93,-2.54,;-4.37,-4.17,;-5.83,-5.02,;-7.29,-4.17,;-4.84,-1.3,;-6.38,-1.3,;-7.15,.04,;-6.38,1.37,;-7.15,2.7,;-8.69,2.7,;-9.46,1.37,;-8.69,.04,;-9.46,4.04,;-8.69,5.37,;-11,4.04,;-10.23,5.37,;-3.93,-.05,;-2.47,-.53,;-1.13,.24,)| Show InChI InChI=1S/C28H36F3N3O5S/c1-3-40(37,38)23-10-6-19(7-11-23)24(16-35)33-27(36)20-12-21-15-34(25(17-39-2)26(21)32-13-20)14-18-4-8-22(9-5-18)28(29,30)31/h6-7,10-13,18,22,24-25,35H,3-5,8-9,14-17H2,1-2H3,(H,33,36)/t18-,22-,24-,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc. US Patent					Assay Description Compounds of the present invention were tested for ability to bind to ROR in a cell-free competition assay with commercially available radio-ligand (...				US Patent US9796710 (2017) BindingDB Entry DOI: 10.7270/Q2RN3B08
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