Reaction Details Report a problem with these data
Target
Oxysterols receptor LXR-alpha
Ligand
BDBM382181
Substrate
n/a
Meas. Tech.
ChEMBL_1837939 (CHEMBL4338072)
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
More Info.:
Target
Name:
Oxysterols receptor LXR-alpha
Synonyms:
LXRA | Liver X Receptor alpha (LXR-alpha) | Liver X receptor alpha | Liver X receptor alpha (LXRA) | Liver X receptor alpha (NR1H3) | Liver X, LXR alpha | NR1H3 | NR1H3_HUMAN | Nuclear orphan receptor LXR-alpha | Nuclear receptor subfamily 1 group H member 3
Type:
Enzyme Catalytic Domain
Mol. Mass.:
50403.85
Organism:
Homo sapiens (Human)
Description:
Q13133
Residue:
447
Sequence:
MSLWLGAPVPDIPPDSAVELWKPGAQDASSQAQGGSSCILREEARMPHSAGGTAGVGLEAAEPTALLTRAEPPSEPTEIRPQKRKKGPAPKMLGNELCSVCGDKASGFHYNVLSCEGCKGFFRRSVIKGAHYICHSGGHCPMDTYMRRKCQECRLRKCRQAGMREECVLSEEQIRLKKLKRQEEEQAHATSLPPRASSPPQILPQLSPEQLGMIEKLVAAQQQCNRRSFSDRLRVTPWPMAPDPHSREARQQRFAHFTELAIVSVQEIVDFAKQLPGFLQLSREDQIALLKTSAIEVMLLETSRRYNPGSESITFLKDFSYNREDFAKAGLQVEFINPIFEFSRAMNELQLNDAEFALLIAISIFSADRPNVQDQLQVERLQHTYVEALHAYVSIHHPHDRLMFPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVHE
Inhibitor
Name:
BDBM382181
Synonyms:
(1S,4s)-4-fluoro-4-((3aR,9bR)-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 and (1S,4s)-1-fluoro-4-((3aR,9bR)-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 3
Type:
Small organic molecule
Emp. Form.:
C29H26F9NO5S
Mol. Mass.:
671.571
SMILES:
OC(=O)[C@H]1CC[C@@](F)(CC1)C(=O)N1CC[C@@]2([C@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r,wU:16.17,3.2,6.6,wD:6.10,15.38,(-6.98,10.68,;-7.74,9.34,;-9.28,9.33,;-6.97,8.01,;-5.43,8.01,;-4.65,6.68,;-5.42,5.35,;-5.68,3.83,;-6.96,5.34,;-7.73,6.67,;-3.97,4.83,;-3.7,3.31,;-2.79,5.82,;-2.91,7.36,;-1.48,7.94,;-.49,6.76,;-1.3,5.45,;-.57,4.1,;.97,4.05,;1.78,5.36,;3.32,5.31,;4.13,6.62,;3.4,7.97,;1.86,8.02,;1.05,6.71,;5.67,6.57,;5.72,8.11,;7.21,6.52,;8.75,6.47,;7.16,4.98,;7.26,8.06,;5.62,5.03,;4.27,4.3,;6.93,4.22,;5.58,3.49,;.18,8.15,;1.65,8.62,;.66,9.61,;-.68,9.42,;-2.22,9.31,;-3.08,10.58,;-2.41,11.97,;-3.28,13.24,;-.88,12.08,;-.01,10.81,)|