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BDBM362840 N-((5-(ethylsulfonyl)pyridin-2-yl)methyl)-1-isopropyl-2-((trans-4-(trifluoromethyl)cyclohexyl)methyl)isoindoline-5-carboxamide (1a) and (1b)::US9845308, Example 1a

SMILES: CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3[C@H](C(C)C)N(C[C@H]4CC[C@@H](CC4)C(F)(F)F)Cc3c2)nc1

InChI Key: InChIKey=VYWDXXDYNAWFON-NHZRIVAWSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 362840   
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))		BDBM362840
PNG
(N-((5-(ethylsulfonyl)pyridin-2-yl)methyl)-1-isopro...)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3[C@H](C(C)C)N(C[C@H]4CC[C@@H](CC4)C(F)(F)F)Cc3c2)nc1 |r,wU:26.29,wD:17.17,23.22,(11.55,4.09,;10.21,3.32,;8.88,4.09,;8.11,2.76,;9.65,5.43,;7.54,4.86,;7.5,6.43,;6.16,7.2,;4.83,6.43,;3.49,7.2,;2.16,6.43,;.83,7.2,;.83,8.74,;-.51,6.43,;-.51,4.89,;-1.84,4.12,;-3.17,4.89,;-4.64,4.41,;-5.04,2.93,;-6.52,2.53,;-3.95,1.84,;-5.54,5.66,;-7.08,5.66,;-7.85,6.99,;-7.08,8.33,;-7.85,9.66,;-9.39,9.66,;-10.16,8.33,;-9.39,6.99,;-10.16,10.99,;-9.39,12.33,;-11.7,10.99,;-10.93,12.33,;-4.64,6.91,;-3.17,6.43,;-1.84,7.2,;4.83,4.89,;6.16,4.12,)|
Show InChI InChI=1S/C28H36F3N3O3S/c1-4-38(36,37)24-11-10-23(32-15-24)14-33-27(35)20-7-12-25-21(13-20)17-34(26(25)18(2)3)16-19-5-8-22(9-6-19)28(29,30)31/h7,10-13,15,18-19,22,26H,4-6,8-9,14,16-17H2,1-3H3,(H,33,35)/t19-,22-,26-/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
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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 RORγ in a cell-free competition assay with commercially available radio-li...

US Patent US9845308 (2017)


BindingDB Entry DOI: 10.7270/Q2DF6TG9
More data for this
Ligand-Target Pair