Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM253445
Substrate
n/a
Meas. Tech.
ChEMBL_1888779 (CHEMBL4390456)
EC50
1900±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:
BDBM253445
Synonyms:
US9458171, 405 | US9458171, 406
Type:
Small organic molecule
Emp. Form.:
C28H25F8N3O5S
Mol. Mass.:
667.567
SMILES:
Fc1ccc(cc1)S(=O)(=O)[C@]1(CCN(C1)C(=O)C1CCC2(CC1)NC(=O)NC2=O)c1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F |r,wD:10.32,(5.5,-2.78,;3.96,-2.78,;3.19,-4.12,;1.65,-4.12,;.88,-2.78,;1.65,-1.45,;3.19,-1.45,;-.66,-2.78,;-.66,-4.32,;-1.99,-3.55,;-1.43,-1.45,;-2.33,-.2,;-1.43,1.04,;.04,.57,;.04,-.97,;.81,1.9,;.04,3.23,;2.35,1.9,;3.12,.57,;4.66,.57,;5.43,1.9,;4.66,3.23,;3.12,3.23,;6.33,.65,;7.8,1.13,;9.13,.36,;7.8,2.67,;6.33,3.14,;5.56,4.48,;-2.97,-1.45,;-3.74,-.12,;-5.28,-.12,;-6.05,-1.45,;-5.28,-2.78,;-3.74,-2.78,;-7.59,-1.45,;-9.13,-1.45,;-7.59,.09,;-8.92,.86,;-6.26,.86,;-7.99,1.58,;-7.59,-2.99,;-6.26,-3.76,;-8.92,-3.76,;-7.19,-4.48,)|
Structure:
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