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Target
Oxysterols receptor LXR-beta
Ligand
BDBM50509331
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:
BDBM50509331
Synonyms:
CHEMBL4527625
Type:
Small organic molecule
Emp. Form.:
C28H25F8NO6S
Mol. Mass.:
655.553
SMILES:
[H][C@@]12COc3cc(ccc3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r,wU:16.18,wD:19.25,1.0,10.28,(38.73,-26.8,;37.4,-27.58,;37.4,-26.03,;36.05,-25.25,;34.71,-26.03,;33.38,-25.26,;32.05,-26.03,;32.05,-27.58,;33.38,-28.35,;34.71,-27.58,;36.05,-28.35,;36.36,-29.88,;37.91,-30.05,;38.55,-28.63,;40.06,-28.32,;40.54,-26.86,;41.08,-29.47,;42.57,-29.15,;43.6,-30.3,;43.12,-31.77,;41.61,-32.08,;40.58,-30.93,;44.14,-32.92,;43.66,-34.38,;45.65,-32.6,;34.95,-29.44,;33.85,-30.53,;33.45,-29.03,;35.33,-30.93,;34.23,-32.01,;34.62,-33.49,;36.11,-33.91,;36.49,-35.4,;37.21,-32.82,;36.81,-31.33,;30.72,-25.26,;29.38,-24.49,;29.38,-26.03,;28.05,-25.26,;29.38,-27.57,;28.04,-26.79,;30.72,-23.72,;32.05,-22.95,;29.38,-22.95,;30.71,-22.18,)|
Structure:
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