Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM253426
Substrate
n/a
Meas. Tech.
ChEMBL_1888779 (CHEMBL4390456)
EC50
74±n/a nM
Citation
 Lu, Z; Duan, JJ; Xiao, H; Neels, J; Wu, DR; Weigelt, CA; Sack, JS; Khan, J; Ruzanov, M; An, Y; Yarde, M; Karmakar, A; Vishwakrishnan, S; Baratam, V; Shankarappa, H; Vanteru, S; Babu, V; Basha, M; Kumar Gupta, A; Kumaravel, S; Mathur, A; Zhao, Q; Salter-Cid, LM; Carter, PH; Murali Dhar, TG Identification of potent, selective and orally bioavailable phenyl ((R)-3-phenylpyrrolidin-3-yl)sulfone analogues as ROR?t inverse agonists. Bioorg Med Chem Lett 29:2265-2269 (2019) [PubMed]  Article 
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:
BDBM253426
Synonyms:
US9458171, 386
Type:
Small organic molecule
Emp. Form.:
C27H24F9NO5S
Mol. Mass.:
645.534
SMILES:
OC(=O)[C@H]1CC[C@@](F)(CC1)C(=O)N1CC[C@](C1)(c1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r,wU:3.2,6.6,wD:15.18,6.10,(-3.31,-8.88,;-4.38,-7.77,;-5.87,-8.15,;-3.95,-6.29,;-5.02,-5.18,;-4.6,-3.7,;-3.1,-3.33,;-1.83,-2.47,;-2.03,-4.44,;-2.46,-5.92,;-3.73,-1.92,;-5.26,-1.76,;-2.82,-.68,;-1.28,-.68,;-.81,.79,;-2.05,1.69,;-3.3,.79,;-.52,1.53,;.38,2.78,;1.91,2.61,;2.54,1.21,;1.63,-.04,;.1,.12,;4.07,1.05,;4.23,2.58,;3.91,-.48,;3.75,-2.02,;2.38,-.32,;5.44,-.65,;5.6,.89,;7.13,.73,;6.37,-.45,;5.76,2.42,;-3.09,2.84,;-4.23,1.8,;-4.12,3.98,;-1.94,3.87,;-2.26,5.37,;-1.12,6.4,;.35,5.93,;1.49,6.96,;.67,4.42,;-.48,3.39,)|
Structure:
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