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Target
Nuclear receptor ROR-alpha
Ligand
BDBM50509336
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:
BDBM50509336
Synonyms:
CHEMBL4458283
Type:
Small organic molecule
Emp. Form.:
C30H30F7NO5S
Mol. Mass.:
649.617
SMILES:
[H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)c1cccc(C)c1)C(F)(C(F)(F)F)C(F)(F)F |r,wU:16.18,wD:19.25,1.0,10.28,(65.64,-25.66,;64.32,-26.44,;64.32,-24.89,;62.97,-24.1,;61.63,-24.88,;60.3,-24.12,;58.97,-24.89,;58.97,-26.43,;60.3,-27.2,;61.63,-26.44,;62.97,-27.21,;63.28,-28.73,;64.83,-28.9,;65.47,-27.49,;66.97,-27.18,;67.46,-25.71,;68,-28.33,;69.49,-28.01,;70.52,-29.15,;70.04,-30.63,;68.53,-30.94,;67.5,-29.79,;71.06,-31.77,;70.58,-33.24,;72.57,-31.46,;61.86,-28.3,;60.77,-29.38,;60.37,-27.89,;62.25,-29.79,;61.15,-30.86,;61.54,-32.35,;63.02,-32.76,;64.12,-31.67,;65.61,-32.08,;63.73,-30.19,;57.63,-24.12,;56.29,-23.35,;56.3,-24.89,;54.97,-24.12,;56.3,-26.43,;54.96,-25.65,;57.63,-22.58,;58.97,-21.81,;56.3,-21.81,;57.62,-21.04,)|
Structure:
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