Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM253441
Substrate
n/a
Meas. Tech.
ChEMBL_1888779 (CHEMBL4390456)
EC50
1260±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:
BDBM253441
Synonyms:
US9458171, 401
Type:
Small organic molecule
Emp. Form.:
C27H25F8N5O3S
Mol. Mass.:
651.571
SMILES:
Fc1ccc(cc1)S(=O)(=O)[C@]1(CCN(C1)C(=O)[C@H]1CC[C@@H](CC1)c1nnn[nH]1)c1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F |r,wU:17.18,wD:10.31,20.25,(5.4,-2.16,;3.86,-2.16,;3.09,-3.5,;1.55,-3.5,;.78,-2.16,;1.55,-.83,;3.09,-.83,;-.76,-2.16,;-.76,-3.7,;-2.1,-2.93,;-1.53,-.83,;-2.44,.42,;-1.53,1.66,;-.07,1.19,;-.07,-.35,;.7,2.52,;-.07,3.86,;2.24,2.52,;3.01,3.86,;4.55,3.86,;5.32,2.52,;4.55,1.19,;3.01,1.19,;6.86,2.52,;7.77,3.77,;9.23,3.29,;9.23,1.75,;7.77,1.28,;-3.07,-.83,;-3.84,.51,;-5.38,.51,;-6.15,-.83,;-5.38,-2.16,;-3.84,-2.16,;-7.69,-.83,;-9.23,-.83,;-7.69,.71,;-9.03,1.48,;-6.36,1.48,;-8.09,2.2,;-7.69,-2.37,;-6.36,-3.14,;-9.03,-3.14,;-7.29,-3.86,)|
Structure:
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