Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM50522996
Substrate
n/a
Meas. Tech.
ChEMBL_1888779 (CHEMBL4390456)
EC50
109±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:
BDBM50522996
Synonyms:
CHEMBL4476687
Type:
Small organic molecule
Emp. Form.:
C29H29F8NO6S
Mol. Mass.:
671.596
SMILES:
COC[C@@]1(CC[C@@H](CC1)C(O)=O)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:3.12,wD:17.20,6.9,(19.14,-49.19,;17.81,-48.42,;16.47,-49.19,;15.14,-48.42,;13.8,-47.66,;13.8,-46.11,;15.14,-45.33,;16.47,-46.1,;16.48,-47.64,;15.13,-43.79,;13.8,-43.03,;16.46,-43.02,;15.15,-49.96,;16.53,-50.66,;13.87,-50.81,;12.43,-50.26,;11.46,-51.46,;12.31,-52.75,;13.79,-52.35,;10.76,-52.75,;9.99,-54.08,;8.45,-54.08,;7.69,-52.76,;8.45,-51.43,;9.99,-51.42,;6.15,-52.76,;4.6,-52.75,;5.37,-51.43,;3.83,-51.43,;6.14,-50.09,;4.59,-50.08,;5.38,-54.1,;3.84,-54.1,;6.16,-55.43,;4.6,-55.42,;13.07,-54.08,;13.06,-55.62,;11.73,-54.85,;14.61,-54.09,;15.37,-55.42,;16.91,-55.42,;17.68,-54.09,;19.22,-54.09,;16.9,-52.75,;15.37,-52.76,)|
Structure:
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