Reaction Details Report a problem with these data
Target
Nuclear receptor subfamily 1 group I member 2
Ligand
BDBM50428286
Substrate
n/a
Meas. Tech.
ChEMBL_2242293 (CHEMBL5156503)
EC50
87±n/a nM
Citation
 Schneider, M; Delfosse, V; Gelin, M; Grimaldi, M; Granell, M; Heriaud, L; Pons, JL; Cohen Gonsaud, M; Balaguer, P; Bourguet, W; Labesse, G Structure-Based and Knowledge-Informed Design of B-Raf Inhibitors Devoid of Deleterious PXR Binding. J Med Chem 65:1552-1566 (2022) [PubMed] 
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:
BDBM50428286
Synonyms:
DABRAFENIB | GSK2118436A
Type:
Small organic molecule
Emp. Form.:
C23H20F3N5O2S2
Mol. Mass.:
519.562
SMILES:
CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F
Structure:
Search PDB for entries with ligand similarity: