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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Nuclear receptor ROR-gamma' and Ligand = 'BDBM385477'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM385477
PNG
((R or S)-4-((R or 5)-1- (2-chloro-6-(1- (trifluoro...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1O)C(=O)C1CCc2c(C1)n(nc2C1=CCC(CC1)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F |r,t:23|
Show InChI InChI=1S/C32H36ClF3N4O5/c1-38(2)24-15-39(16-25(24)41)28(42)19-10-11-20-23(14-19)40(37-27(20)17-6-8-18(9-7-17)30(44)45)29(43)26-21(4-3-5-22(26)33)31(12-13-31)32(34,35)36/h3-6,18-19,24-25,41H,7-16H2,1-2H3,(H,44,45)/t18?,19?,24-,25-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...


US Patent US10689369 (2020)


BindingDB Entry DOI: 10.7270/Q2JH3Q68
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM385477
PNG
((R or S)-4-((R or 5)-1- (2-chloro-6-(1- (trifluoro...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1O)C(=O)C1CCc2c(C1)n(nc2C1=CCC(CC1)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F |r,t:23|
Show InChI InChI=1S/C32H36ClF3N4O5/c1-38(2)24-15-39(16-25(24)41)28(42)19-10-11-20-23(14-19)40(37-27(20)17-6-8-18(9-7-17)30(44)45)29(43)26-21(4-3-5-22(26)33)31(12-13-31)32(34,35)36/h3-6,18-19,24-25,41H,7-16H2,1-2H3,(H,44,45)/t18?,19?,24-,25-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1n/an/an/an/an/an/a



GSK



Assay Description
To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...


Bioorg Med Chem Lett 17: 4363-8 (2007)


BindingDB Entry DOI: 10.7270/Q27H1MXW
More data for this
Ligand-Target Pair