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Target
Oxysterols receptor LXR-beta
Ligand
BDBM50509337
Substrate
n/a
Meas. Tech.
ChEMBL_1837940 (CHEMBL4338073)
IC50
>10000±n/a nM
Citation
 Marcoux, D; Duan, JJ; Shi, Q; Cherney, RJ; Srivastava, AS; Cornelius, L; Batt, DG; Liu, Q; Beaudoin-Bertrand, M; Weigelt, CA; Khandelwal, P; Vishwakrishnan, S; Selvakumar, K; Karmakar, A; Gupta, AK; Basha, M; Ramlingam, S; Manjunath, N; Vanteru, S; Karmakar, S; Maddala, N; Vetrichelvan, M; Gupta, A; Rampulla, RA; Mathur, A; Yip, S; Li, P; Wu, DR; Khan, J; Ruzanov, M; Sack, JS; Wang, J; Yarde, M; Cvijic, ME; Li, S; Shuster, DJ; Borowski, V; Xie, JH; McIntyre, KW; Obermeier, MT; Fura, A; Stefanski, K; Cornelius, G; Hynes, J; Tino, JA; Macor, JE; Salter-Cid, L; Denton, R; Zhao, Q; Carter, PH; Dhar, TGM Rationally Designed, Conformationally Constrained Inverse Agonists of ROR?t-Identification of a Potent, Selective Series with Biologic-Like in Vivo Efficacy. J Med Chem 62:9931-9946 (2019) [PubMed]  Article 
Target
Name:
Oxysterols receptor LXR-beta
Synonyms:
LXRB | Liver X receptor beta (NR1H2) | Liver X, LXR beta | NER | NR1H2 | NR1H2_HUMAN | Nuclear receptor NER | UNR | Ubiquitously-expressed nuclear receptor
Type:
Enzyme Catalytic Domain
Mol. Mass.:
50978.79
Organism:
Homo sapiens (Human)
Description:
P55055
Residue:
460
Sequence:
MSSPTTSSLDTPLPGNGPPQPGAPSSSPTVKEEGPEPWPGGPDPDVPGTDEASSACSTDWVIPDPEEEPERKRKKGPAPKMLGHELCRVCGDKASGFHYNVLSCEGCKGFFRRSVVRGGARRYACRGGGTCQMDAFMRRKCQQCRLRKCKEAGMREQCVLSEEQIRKKKIRKQQQESQSQSQSPVGPQGSSSSASGPGASPGGSEAGSQGSGEGEGVQLTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPLGADPQSRDARQQRFAHFTELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVHE
  
Inhibitor
Name:
BDBM50509337
Synonyms:
CHEMBL4555822
Type:
Small organic molecule
Emp. Form.:
C29H27F8NO5S
Mol. Mass.:
653.581
SMILES:
[H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)c1cccc(F)c1)C(F)(C(F)(F)F)C(F)(F)F |r,wU:16.18,wD:19.25,1.0,10.28,(15.64,-25.66,;14.31,-26.44,;14.32,-24.88,;12.97,-24.1,;11.63,-24.88,;10.29,-24.12,;8.96,-24.89,;8.96,-26.43,;10.3,-27.2,;11.63,-26.44,;12.96,-27.21,;13.28,-28.73,;14.82,-28.9,;15.46,-27.49,;16.97,-27.17,;17.45,-25.71,;17.99,-28.33,;19.49,-28.01,;20.51,-29.15,;20.03,-30.62,;18.52,-30.94,;17.5,-29.79,;21.06,-31.77,;20.57,-33.24,;22.56,-31.46,;11.86,-28.29,;10.76,-29.38,;10.37,-27.89,;12.25,-29.78,;11.15,-30.86,;11.54,-32.35,;13.02,-32.76,;14.12,-31.67,;15.61,-32.08,;13.73,-30.19,;7.63,-24.12,;6.29,-23.35,;6.3,-24.89,;4.96,-24.12,;6.3,-26.43,;4.95,-25.65,;7.63,-22.58,;8.96,-21.81,;6.3,-21.81,;7.62,-21.04,)|
Structure:
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