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Target
Nuclear receptor subfamily 1 group I member 2
Ligand
BDBM50522995
Substrate
n/a
Meas. Tech.
ChEMBL_1888780 (CHEMBL4390457)
EC50
>50000±n/a nM
Citation
 Lu, Z; Duan, JJ; Xiao, H; Neels, J; Wu, DR; Weigelt, CA; Sack, JS; Khan, J; Ruzanov, M; An, Y; Yarde, M; Karmakar, A; Vishwakrishnan, S; Baratam, V; Shankarappa, H; Vanteru, S; Babu, V; Basha, M; Kumar Gupta, A; Kumaravel, S; Mathur, A; Zhao, Q; Salter-Cid, LM; Carter, PH; Murali Dhar, TG Identification of potent, selective and orally bioavailable phenyl ((R)-3-phenylpyrrolidin-3-yl)sulfone analogues as ROR?t inverse agonists. Bioorg Med Chem Lett 29:2265-2269 (2019) [PubMed]  Article 
Target
Name:
Nuclear receptor subfamily 1 group I member 2
Synonyms:
NR1I2 | NR1I2_HUMAN | Orphan nuclear receptor PAR1 | Orphan nuclear receptor PXR | PXR | Pregnane X receptor | SXR | Steroid and xenobiotic receptor | nuclear receptor subfamily 1 group I member 2 isoform 1
Type:
Nuclear receptor
Mol. Mass.:
49774.77
Organism:
Homo sapiens (Human)
Description:
O75469
Residue:
434
Sequence:
MEVRPKESWNHADFVHCEDTESVPGKPSVNADEEVGGPQICRVCGDKATGYHFNVMTCEGCKGFFRRAMKRNARLRCPFRKGACEITRKTRRQCQACRLRKCLESGMKKEMIMSDEAVEERRALIKRKKSERTGTQPLGVQGLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVLSSGCELPESLQAPSREEAAKWSQVRKDLCSLKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGIISFAKVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCLEDTAGGFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGVLQHRVVDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQHTQRLLRIQDIHPFATPLMQELFGITGS
  
Inhibitor
Name:
BDBM50522995
Synonyms:
CHEMBL4583791
Type:
Small organic molecule
Emp. Form.:
C28H27F8NO5S
Mol. Mass.:
641.57
SMILES:
C[C@]1(CC[C@@H](CC1)C(O)=O)C(=O)N1CC[C@](C1)(c1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r,wU:1.10,4.7,wD:15.18,(41.31,-8.68,;39.98,-7.91,;41.31,-7.13,;41.31,-5.59,;39.97,-4.82,;38.63,-5.6,;38.64,-7.15,;39.97,-3.28,;38.63,-2.52,;41.3,-2.51,;39.99,-9.45,;41.36,-10.15,;38.7,-10.3,;37.26,-9.75,;36.3,-10.95,;37.14,-12.24,;38.63,-11.84,;35.59,-12.24,;34.83,-13.57,;33.29,-13.57,;32.52,-12.25,;33.28,-10.92,;34.83,-10.91,;30.98,-12.25,;29.44,-12.23,;30.21,-10.92,;28.67,-10.92,;30.97,-9.58,;29.42,-9.57,;30.22,-13.59,;28.68,-13.59,;30.99,-14.92,;29.43,-14.91,;37.9,-13.57,;37.89,-15.11,;36.56,-14.34,;39.44,-13.58,;40.21,-14.91,;41.74,-14.91,;42.52,-13.58,;44.06,-13.58,;41.74,-12.24,;40.2,-12.25,)|
Structure:
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