Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM253442
Substrate
n/a
Meas. Tech.
ChEMBL_1888779 (CHEMBL4390456)
EC50
202±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:
BDBM253442
Synonyms:
US9458171, 402
Type:
Small organic molecule
Emp. Form.:
C28H25F8NO6S
Mol. Mass.:
655.553
SMILES:
OC(=O)C12CCC(CC1)(OC2)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:16.20,(-1.15,.45,;-2.05,2.08,;-3.48,1.02,;-1.75,4.01,;-.35,3.37,;-.63,4.79,;-2.01,5.41,;-3.51,4.75,;-3.31,3.34,;-1.94,7.08,;-1.49,5.95,;-2.48,3.55,;-3.94,2.45,;-.85,2.94,;.54,3.61,;1.61,2.5,;.88,1.14,;-.64,1.41,;.45,-.34,;1.52,-1.45,;1.09,-2.93,;-.41,-3.29,;-1.47,-2.18,;-1.04,-.7,;-.84,-4.77,;-1.27,-6.25,;.64,-5.2,;2.12,-5.63,;.21,-6.68,;1.07,-3.72,;-2.32,-4.34,;-3.79,-3.92,;-1.89,-2.87,;-2.74,-5.82,;2.61,1.03,;4.04,1.93,;2,-.46,;3.73,-.02,;5.21,.43,;6.33,-.63,;5.98,-2.13,;7.1,-3.18,;4.5,-2.57,;3.38,-1.52,)|
Structure:
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