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SMILES: CCS(=O)(=O)c1ccc(cc1)[C@@H](CO)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1

InChI Key: InChIKey=AJXTYDDASKVFBS-JRVPAAQQSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 351754   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM351754
PNG
(US9796710, Compound 47)
Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@@H](CO)NC(=O)c1cnc2[C@H](C(C)C)N(C[C@H]3CC[C@@H](CC3)C(F)(F)F)Cc2c1 |r,wU:27.27,wD:30.34,11.14,21.22,(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,;-4.33,-4.03,;-5.82,-4.43,;-3.24,-5.12,;-4.84,-1.3,;-6.38,-1.3,;-7.15,.04,;-8.69,.04,;-9.46,1.37,;-8.69,2.7,;-7.15,2.7,;-6.38,1.37,;-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/C29H38F3N3O4S/c1-4-40(38,39)24-11-7-20(8-12-24)25(17-36)34-28(37)21-13-22-16-35(27(18(2)3)26(22)33-14-21)15-19-5-9-23(10-6-19)29(30,31)32/h7-8,11-14,18-19,23,25,27,36H,4-6,9-10,15-17H2,1-3H3,(H,34,37)/t19-,23-,25-,27+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
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AffyNet 
PC cid
PC sid
UniChem
US Patent
<100n/an/an/an/an/an/an/an/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
More data for this
Ligand-Target Pair