Ki Summary

Reaction Details

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Target

Nuclear receptor ROR-gamma

Ligand

BDBM50519883

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_1878652 (CHEMBL4380046)

IC50

118±n/a nM

Citation

Meijer, FA; Doveston, RG; de Vries, RMJM; Vos, GM; Vos, AAA; Leysen, S; Scheepstra, M; Ottmann, C; Milroy, LG; Brunsveld, L Ligand-Based Design of Allosteric Retinoic Acid Receptor-Related Orphan Receptor ?t (ROR?t) Inverse Agonists. J Med Chem63:241-259 (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

BDBM50519883

n/a

Name

BDBM50519883

Synonyms:

CHEMBL4522217

Type

Small organic molecule

Emp. Form.

C22H15ClF3N3O3

Mol. Mass.

461.821

SMILES

OC(=O)c1ccc(NCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(18.26,-45.22,;17.1,-46.24,;17.4,-47.75,;15.63,-45.74,;14.47,-46.77,;13.01,-46.28,;12.71,-44.76,;11.24,-44.26,;10.08,-45.29,;8.62,-44.8,;7.36,-45.69,;6.12,-44.77,;6.6,-43.3,;8.16,-43.32,;9.08,-42.08,;10.62,-42.1,;11.11,-40.65,;9.88,-39.73,;8.62,-40.62,;7.34,-47.23,;8.67,-48.01,;10,-47.25,;8.65,-49.54,;7.31,-50.3,;5.98,-49.52,;6,-47.98,;4.68,-47.2,;4.7,-45.66,;3.34,-47.95,;3.34,-46.42,;13.86,-43.74,;15.32,-44.22,)|

Structure