Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM50153656
Substrate
n/a
Meas. Tech.
ChEMBL_1561097 (CHEMBL3776821)
EC50
53±n/a nM
Citation
Hirata, K; Kotoku, M; Seki, N; Maeba, T; Maeda, K; Hirashima, S; Sakai, T; Obika, S; Hori, A; Hase, Y; Yamaguchi, T; Katsuda, Y; Hata, T; Miyagawa, N; Arita, K; Nomura, Y; Asahina, K; Aratsu, Y; Kamada, M; Adachi, T; Noguchi, M; Doi, S; Crowe, P; Bradley, E; Steensma, R; Tao, H; Fenn, M; Babine, R; Li, X; Thacher, S; Hashimoto, H; Shiozaki, M SAR Exploration Guided by LE and Fsp(3): Discovery of a Selective and Orally Efficacious ROR¿ Inhibitor. ACS Med Chem Lett 7:23-7 (2016) [PubMed] Article
More Info.:
Target
Name:
Nuclear receptor ROR-gamma
Synonyms:
Nr1f3 | Nuclear receptor RZR-gamma | Nuclear receptor subfamily 1 group F member 3 | RAR-related orphan receptor C | RORG_MOUSE | Retinoid-related orphan receptor-gamma | Rorc | Rorg | TOR | Thor | Thymus orphan receptor
Type:
PROTEIN
Mol. Mass.:
58133.31
Organism:
Mus musculus
Description:
ChEMBL_103664
Residue:
516
Sequence:
MDRAPQRHHRTSRELLAAKKTHTSQIEVIPCKICGDKSSGIHYGVITCEGCKGFFRRSQQCNVAYSCTRQQNCPIDRTSRNRCQHCRLQKCLALGMSRDAVKFGRMSKKQRDSLHAEVQKQLQQQQQQEQVAKTPPAGSRGADTLTYTLGLSDGQLPLGASPDLPEASACPPGLLRASGSGPPYSNTLAKTEVQGASCHLEYSPERGKAEGRDSIYSTDGQLTLGRCGLRFEETRHPELGEPEQGPDSHCIPSFCSAPEVPYASLTDIEYLVQNVCKSFRETCQLRLEDLLRQRTNLFSREEVTSYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIILLTAGAMEVVLVRMCRAYNANNHTVFFEGKYGGVELFRALGCSELISSIFDFSHFLSALCFSEDEIALYTALVLINANRPGLQEKRRVEHLQYNLELAFHHHLCKTHRQGLLAKLPPKGKLRSLCSQHVEKLQIFQHLHPIVVQAAFPPLYKELFSTDVESPEGLSK
Inhibitor
Name:
BDBM50153656
Synonyms:
CHEMBL3775304
Type:
Small organic molecule
Emp. Form.:
C24H34N4O
Mol. Mass.:
394.553
SMILES:
CC(C)C[C@H]1C[C@@H](C1)c1nnc(CCC(=O)Nc2ccc(C)cc2C)n1C1CC1 |r,wU:4.3,wD:6.8,(9.15,-15.02,;8.56,-13.94,;7.33,-13.91,;9.36,-12.63,;8.62,-11.28,;7.15,-10.85,;7.6,-9.42,;9.06,-9.8,;6.98,-8.01,;7.75,-6.68,;6.72,-5.53,;5.33,-6.17,;4,-5.4,;4,-3.86,;2.66,-3.08,;1.6,-3.7,;2.67,-1.54,;1.33,-.77,;,-1.54,;-1.33,-.77,;-1.33,.77,;-2.4,1.39,;,1.54,;1.33,.77,;2.4,1.39,;5.47,-7.69,;4.32,-8.72,;2.91,-9.1,;4.04,-10.15,)|