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BDBM351751 US9796710, Compound 44

SMILES: CCS(=O)(=O)c1ccc(nc1)[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=GANNOLUMTRMNQH-LBEYQYMASA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 351751   
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 (RORC)


(Homo sapiens (Human))		BDBM351751
PNG
(US9796710, Compound 44)
Show SMILES CCS(=O)(=O)c1ccc(nc1)[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:30.34,wD:27.27,11.14,21.22,(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,;-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/C28H37F3N4O4S/c1-4-40(38,39)22-9-10-23(32-13-22)24(16-36)34-27(37)19-11-20-15-35(26(17(2)3)25(20)33-12-19)14-18-5-7-21(8-6-18)28(29,30)31/h9-13,17-18,21,24,26,36H,4-8,14-16H2,1-3H3,(H,34,37)/t18-,21-,24-,26+/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

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PC cid
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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