Ki Summary

Reaction Details

Report a problem with these data

Target

Nuclear receptor ROR-gamma

Ligand

BDBM383133

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_2046877 (CHEMBL4701576)

EC50

18±n/a nM

Citation

Shi, Q; Xiao, Z; Yang, MG; Marcoux, D; Cherney, RJ; Yip, S; Li, P; Wu, DR; Weigelt, CA; Sack, J; Khan, J; Ruzanov, M; Wang, J; Yarde, M; Ellen Cvijic, M; Li, S; Shuster, DJ; Xie, J; Sherry, T; Obermeier, M; Fura, A; Stefanski, K; Cornelius, G; Chacko, S; Shu, YZ; Khandelwal, P; Hynes, J; Tino, JA; Salter-Cid, L; Denton, R; Zhao, Q; Dhar, TGM Tricyclic sulfones as potent, selective and efficacious ROR?t inverse agonists - Exploring C6 and C8 SAR using late-stage functionalization. Bioorg Med Chem Lett30:0 (2020) [PubMed] Article

More Info.:

Get all data from this article, Assay Method

Nuclear receptor ROR-gamma

Name:

Nuclear receptor ROR-gamma

Synonyms:

Type:

Enzyme Catalytic Domain

Mol. Mass.:

58218.40

Organism:

Homo sapiens (Human)

Description:

P51449

Residue:

518

Sequence:

MDRAPQRQHRASRELLAAKKTHTSQIEVIPCKICGDKSSGIHYGVITCEGCKGFFRRSQR
CNAAYSCTRQQNCPIDRTSRNRCQHCRLQKCLALGMSRDAVKFGRMSKKQRDSLHAEVQK
QLQQRQQQQQEPVVKTPPAGAQGADTLTYTLGLPDGQLPLGSSPDLPEASACPPGLLKAS
GSGPSYSNNLAKAGLNGASCHLEYSPERGKAEGRESFYSTGSQLTPDRCGLRFEEHRHPG
LGELGQGPDSYGSPSFRSTPEAPYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIF
SREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEV
VLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALY
TALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHV
ERLQIFQHLHPIVVQAAFPPLYKELFSTETESPVGLSK

BDBM383133

n/a

Name

BDBM383133

Synonyms:

(1R,4r)-4-((3aR,9bR)-8-chloro-9b-((4-fluorophenyl)sulfonyl)-7-(perfluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole-3-carbonyl)cyclohexane-1-carboxylic acid | US10273259, Example 844 | US10711020, Example 844

Type

Small organic molecule

Emp. Form.

C29H26ClF8NO5S

Mol. Mass.

688.026

SMILES

OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N1CC[C@@]2([C@H]1CCc1cc(c(Cl)cc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r,wU:15.16,3.2,wD:6.9,14.38,(-10.29,1.31,;-10.01,-.21,;-11.19,-1.2,;-8.56,-.73,;-7.39,.27,;-5.94,-.25,;-5.67,-1.77,;-6.84,-2.76,;-8.29,-2.24,;-4.22,-2.29,;-3.94,-3.81,;-3.04,-1.3,;-3.15,.24,;-1.73,.82,;-.73,-.36,;-1.54,-1.66,;-.82,-3.02,;.72,-3.07,;1.53,-1.76,;3.07,-1.81,;3.88,-.5,;3.16,.86,;3.97,2.17,;1.62,.91,;.81,-.4,;5.42,-.55,;5.47,.99,;6.96,-.6,;8.5,-.64,;6.91,-2.13,;7.01,.94,;5.38,-2.09,;4.02,-2.81,;6.68,-2.9,;5.33,-3.63,;-.06,1.03,;1.21,1.9,;-.18,2.57,;-.93,2.31,;-2.46,2.19,;-3.33,3.47,;-2.66,4.85,;-3.53,6.13,;-1.12,4.97,;-.26,3.69,)|

Structure