Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-alpha
Ligand
BDBM50545540
Substrate
n/a
Meas. Tech.
ChEMBL_1995433 (CHEMBL4629328)
EC50
8400±n/a nM
Citation
 Harikrishnan, LS; Gill, P; Kamau, MG; Qin, LY; Ruan, Z; O'Malley, D; Huynh, T; Stachura, S; Cavallaro, CL; Lu, Z; J-W Duan, J; Weigelt, CA; Sack, JS; Ruzanov, M; Khan, J; Gururajan, M; Wong, JJ; Huang, Y; Yarde, M; Li, Z; Chen, C; Sun, H; Borowski, V; Murtaza, A; Fink, BE Substituted benzyloxytricyclic compounds as retinoic acid-related orphan receptor gamma t (ROR?t) agonists. Bioorg Med Chem Lett 30:0 (2020) [PubMed]  Article 
Target
Name:
Nuclear receptor ROR-alpha
Synonyms:
NR1F1 | Nuclear receptor RZR-alpha | Nuclear receptor subfamily 1 group F member 1 | RAR-related orphan receptor A | RORA | RORA_HUMAN | RZRA | Retinoid-related orphan receptor-alpha
Type:
PROTEIN
Mol. Mass.:
58976.26
Organism:
Homo sapiens (Human)
Description:
ChEMBL_101591
Residue:
523
Sequence:
MESAPAAPDPAASEPGSSGADAAAGSRETPLNQESARKSEPPAPVRRQSYSSTSRGISVTKKTHTSQIEIIPCKICGDKSSGIHYGVITCEGCKGFFRRSQQSNATYSCPRQKNCLIDRTSRNRCQHCRLQKCLAVGMSRDAVKFGRMSKKQRDSLYAEVQKHRMQQQQRDHQQQPGEAEPLTPTYNISANGLTELHDDLSNYIDGHTPEGSKADSAVSSFYLDIQPSPDQSGLDINGIKPEPICDYTPASGFFPYCSFTNGETSPTVSMAELEHLAQNISKSHLETCQYLREELQQITWQTFLQEEIENYQNKQREVMWQLCAIKITEAIQYVVEFAKRIDGFMELCQNDQIVLLKAGSLEVVFIRMCRAFDSQNNTVYFDGKYASPDVFKSLGCEDFISFVFEFGKSLCSMHLTEDEIALFSAFVLMSADRSWLQEKVKIEKLQQKIQLALQHVLQKNHREDGILTKLICKVSTLRALCGRHTEKLMAFKAIYPDIVRLHFPPLYKELFTSEFEPAMQIDG
  
Inhibitor
Name:
BDBM50545540
Synonyms:
CHEMBL4644223
Type:
Small organic molecule
Emp. Form.:
C34H32F5NO6S
Mol. Mass.:
677.678
SMILES:
[H][C@@]12CCc3cc(OCc4c(F)cccc4C(F)(F)F)ccc3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)c1ccc(F)cc1 |r,wU:23.42,29.32,1.0,wD:32.39,(35.43,-10.87,;34.11,-10.1,;34.11,-11.66,;32.76,-12.43,;31.42,-11.65,;30.04,-12.57,;28.71,-11.8,;27.38,-12.57,;26.04,-11.8,;24.71,-12.57,;24.71,-14.1,;26.05,-14.87,;23.38,-14.87,;22.04,-14.1,;22.04,-12.56,;23.38,-11.79,;23.38,-10.25,;24.72,-9.49,;22.05,-9.48,;23.37,-8.71,;28.71,-10.26,;30.04,-9.49,;31.42,-10.1,;32.77,-9.32,;32.86,-7.95,;34.36,-7.62,;35.14,-8.95,;36.67,-9.11,;37.57,-7.86,;37.3,-10.51,;38.83,-10.66,;39.46,-12.07,;38.56,-13.32,;37.03,-13.16,;36.4,-11.76,;39.18,-14.73,;38.28,-15.97,;40.72,-14.89,;31.61,-8.38,;30.27,-9.14,;30.28,-7.6,;32.01,-6.89,;33.49,-6.5,;33.89,-5.01,;32.8,-3.92,;33.2,-2.44,;31.31,-4.33,;30.92,-5.81,)|
Structure:
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