Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM503461
Substrate
n/a
Meas. Tech.
Fluorescence Based Assay
Kd
62.0±n/a nM
Citation
 Goldberg, S; Martin, CL; Fennema, EG; Wolin, RL; Fourie, AM; Xue, X Pyridinyl pyrazoles as modulators of RORγT US Patent  US11034658 Publication Date 6/15/2021 
Target
Name:
Nuclear receptor ROR-gamma
Synonyms:
NR1F3 | Nuclear receptor ROR-gamma | Nuclear receptor ROR-gamma (RORC) | Nuclear receptor subfamily 1 group F member 3 | RAR-related orphan receptor C (RORc) | RORC | RORG | RORG_HUMAN | RZRG | Retinoid-related orphan receptor-gamma | Retinoid-related orphan receptor-gamma (RORc)
Type:
Enzyme Catalytic Domain
Mol. Mass.:
58218.40
Organism:
Homo sapiens (Human)
Description:
P51449
Residue:
518
Sequence:
MDRAPQRQHRASRELLAAKKTHTSQIEVIPCKICGDKSSGIHYGVITCEGCKGFFRRSQRCNAAYSCTRQQNCPIDRTSRNRCQHCRLQKCLALGMSRDAVKFGRMSKKQRDSLHAEVQKQLQQRQQQQQEPVVKTPPAGAQGADTLTYTLGLPDGQLPLGSSPDLPEASACPPGLLKASGSGPSYSNNLAKAGLNGASCHLEYSPERGKAEGRESFYSTGSQLTPDRCGLRFEEHRHPGLGELGQGPDSYGSPSFRSTPEAPYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSTETESPVGLSK
  
Inhibitor
Name:
BDBM503461
Synonyms:
4-Chloro-5-(4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)pyridin-3-yl)-1-ethyl-N-(((1s,4s)-1-hydroxy-4-(methylsulfonyl)cyclohexyl)methyl)-1H-pyrazole-3-carboxamide | US11034658, Example 33
Type:
Small organic molecule
Emp. Form.:
C24H30ClF5N4O3
Mol. Mass.:
552.965
SMILES:
CCn1nc(C(=O)NC[C@@]2(O)CC[C@H](C)CC2)c(Cl)c1-c1cnc(CCCC(F)(F)F)cc1OC(F)F |r,wU:9.8,wD:9.9,13.13,(-.6,-4.67,;.48,-3.58,;.09,-2.1,;-1.38,-1.62,;-1.38,-.08,;-2.71,.69,;-2.71,2.23,;-4.05,-.08,;-5.38,.69,;-6.71,-.08,;-6.71,1.46,;-6.71,-1.62,;-8.05,-2.39,;-9.43,-1.65,;-10.76,-2.42,;-9.38,-.08,;-8.05,.69,;.09,.4,;.48,1.88,;.99,-.85,;2.48,-.45,;2.88,1.04,;4.37,1.43,;5.45,.35,;6.94,.74,;7.34,2.23,;8.83,2.63,;9.92,1.54,;11.01,.45,;8.83,.45,;11.01,2.63,;5.06,-1.14,;3.55,-1.59,;3.16,-3.08,;4.24,-4.17,;5.73,-3.77,;3.85,-5.66,)|
Structure:
Search PDB for entries with ligand similarity: