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Target
Nuclear receptor subfamily 1 group I member 2
Ligand
BDBM50527154
Substrate
n/a
Meas. Tech.
ChEMBL_2047017 (CHEMBL4701716)
EC50
5700±n/a nM
Citation
 Sivaprakasam, P; Wang, Z; Meanwell, NA; Khan, JA; Langley, DR; Johnson, SR; Li, G; Pendri, A; Connolly, TP; Gao, M; Camac, DM; Klakouski, C; Zvyaga, T; Cianci, C; McAuliffe, B; Ding, B; Discotto, L; Krystal, MR; Jenkins, S; Peese, KM; Narasimhulu Naidu, B Structure-based amelioration of PXR transactivation in a novel series of macrocyclic allosteric inhibitors of HIV-1 integrase. Bioorg Med Chem Lett 30:0 (2020) [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:
BDBM50527154
Synonyms:
CHEMBL4454255
Type:
Small organic molecule
Emp. Form.:
C29H30FN3O4
Mol. Mass.:
503.5646
SMILES:
Cc1nc2cc(nn2c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)-c1ccccc1 |r,wD:22.26,(14.1,-46.79,;12.76,-46.03,;11.43,-46.8,;10.09,-46.03,;8.63,-46.5,;7.72,-45.25,;8.63,-44.02,;10.09,-44.49,;11.42,-43.71,;11.41,-42.18,;12.75,-41.41,;12.74,-39.87,;14.07,-39.09,;11.4,-39.11,;11.39,-37.57,;10.05,-36.8,;8.72,-37.58,;8.72,-39.13,;10.07,-39.89,;10.08,-41.42,;8.75,-42.2,;12.76,-44.48,;14.09,-43.7,;14.08,-42.16,;15.41,-41.39,;15.41,-39.85,;16.75,-42.15,;16.74,-40.6,;15.43,-44.47,;16.76,-43.69,;15.43,-46.01,;6.18,-45.26,;5.42,-43.92,;3.88,-43.92,;3.1,-45.25,;3.88,-46.59,;5.42,-46.59,)|
Structure:
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