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Target
Nuclear receptor ROR-alpha
Ligand
BDBM50509332
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:
BDBM50509332
Synonyms:
CHEMBL4462790
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)c1ccc(C)cc1)C(F)(C(F)(F)F)C(F)(F)F |r,wU:16.18,wD:19.25,1.0,10.28,(64.23,-6.6,;62.9,-7.39,;62.9,-5.83,;61.56,-5.05,;60.21,-5.83,;58.88,-5.06,;57.55,-5.83,;57.55,-7.38,;58.88,-8.15,;60.21,-7.38,;61.55,-8.15,;61.86,-9.68,;63.41,-9.85,;64.05,-8.43,;65.56,-8.12,;66.04,-6.66,;66.58,-9.27,;68.07,-8.96,;69.1,-10.1,;68.62,-11.57,;67.11,-11.88,;66.09,-10.73,;69.64,-12.72,;69.16,-14.18,;71.15,-12.41,;60.45,-9.24,;59.35,-10.33,;58.96,-8.83,;60.83,-10.73,;59.74,-11.81,;60.12,-13.3,;61.61,-13.71,;62,-15.2,;62.71,-12.62,;62.32,-11.13,;56.22,-5.06,;54.88,-4.29,;54.88,-5.83,;53.55,-5.06,;54.88,-7.37,;53.54,-6.6,;56.22,-3.52,;57.55,-2.75,;54.88,-2.75,;56.21,-1.98,)|
Structure:
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