Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-alpha
Ligand
BDBM253451
Substrate
n/a
Meas. Tech.
ChEMBL_1888783 (CHEMBL4390460)
EC50
>40000±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 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:
BDBM253451
Synonyms:
US9458171, 411
Type:
Small organic molecule
Emp. Form.:
C28H27F8NO5S
Mol. Mass.:
641.57
SMILES:
COC(=O)[C@H]1CC[C@@H](CC1)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:4.3,wD:15.18,7.10,(-10.36,-5.17,;-8.82,-5.33,;-7.92,-4.08,;-8.54,-2.67,;-6.39,-4.24,;-5.48,-3,;-3.95,-3.16,;-3.32,-4.56,;-4.23,-5.81,;-5.76,-5.65,;-1.79,-4.72,;-1.17,-6.13,;-.89,-3.48,;.65,-3.48,;1.13,-2.01,;-.12,-1.11,;-1.36,-2.01,;.91,.04,;.44,1.5,;1.47,2.64,;2.97,2.32,;3.45,.86,;2.42,-.28,;4,3.47,;5.04,4.61,;2.86,4.5,;1.72,5.53,;3.89,5.64,;1.83,3.36,;5.15,2.44,;6.29,1.41,;4.12,1.29,;6.18,3.58,;-1.15,.04,;-0,1.07,;-2.29,-.99,;-2.18,1.18,;-3.68,.86,;-4.71,2,;-4.24,3.47,;-5.27,4.61,;-2.73,3.79,;-1.7,2.64,)|
Structure:
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