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Target
Nuclear receptor ROR-alpha
Ligand
BDBM50509341
Substrate
n/a
Meas. Tech.
ChEMBL_1837937 (CHEMBL4338070)
IC50
>10000±n/a nM
Citation
 Marcoux, D; Duan, JJ; Shi, Q; Cherney, RJ; Srivastava, AS; Cornelius, L; Batt, DG; Liu, Q; Beaudoin-Bertrand, M; Weigelt, CA; Khandelwal, P; Vishwakrishnan, S; Selvakumar, K; Karmakar, A; Gupta, AK; Basha, M; Ramlingam, S; Manjunath, N; Vanteru, S; Karmakar, S; Maddala, N; Vetrichelvan, M; Gupta, A; Rampulla, RA; Mathur, A; Yip, S; Li, P; Wu, DR; Khan, J; Ruzanov, M; Sack, JS; Wang, J; Yarde, M; Cvijic, ME; Li, S; Shuster, DJ; Borowski, V; Xie, JH; McIntyre, KW; Obermeier, MT; Fura, A; Stefanski, K; Cornelius, G; Hynes, J; Tino, JA; Macor, JE; Salter-Cid, L; Denton, R; Zhao, Q; Carter, PH; Dhar, TGM Rationally Designed, Conformationally Constrained Inverse Agonists of ROR?t-Identification of a Potent, Selective Series with Biologic-Like in Vivo Efficacy. J Med Chem 62:9931-9946 (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:
BDBM50509341
Synonyms:
CHEMBL4465091
Type:
Small organic molecule
Emp. Form.:
C29H27F8NO5S
Mol. Mass.:
653.581
SMILES:
[H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r,wU:16.18,19.25,wD:1.0,10.28,(65.23,-46.28,;63.9,-47.07,;63.9,-45.51,;62.56,-44.73,;61.22,-45.51,;59.88,-44.74,;58.55,-45.51,;58.55,-47.06,;59.89,-47.83,;61.22,-47.06,;62.55,-47.83,;62.87,-49.36,;64.41,-49.53,;65.05,-48.11,;66.56,-47.8,;67.04,-46.34,;67.58,-48.95,;67.09,-50.41,;68.11,-51.56,;69.62,-51.25,;70.1,-49.78,;69.08,-48.64,;70.65,-52.4,;70.16,-53.86,;72.15,-52.09,;61.45,-48.92,;60.35,-50.01,;59.96,-48.51,;61.84,-50.41,;60.74,-51.49,;61.12,-52.98,;62.61,-53.39,;63,-54.88,;63.71,-52.3,;63.32,-50.81,;57.22,-44.74,;55.88,-43.97,;55.89,-45.51,;54.55,-44.74,;55.89,-47.05,;54.54,-46.28,;57.22,-43.2,;58.55,-42.43,;55.89,-42.43,;57.21,-41.66,)|
Structure:
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