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Target
Nuclear receptor ROR-alpha
Ligand
BDBM382355
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:
BDBM382355
Synonyms:
US10273259, Example 68 | US10711020, Example 68
Type:
Small organic molecule
Emp. Form.:
C30H29F8NO5S
Mol. Mass.:
667.607
SMILES:
C[C@@]1(CC[C@@H](CC1)C(=O)N1CC[C@@]2([C@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1)C(O)=O |r,wU:13.14,1.46,wD:4.7,1.0,12.35,(-8.9,.46,;-7.87,-.68,;-6.69,.32,;-5.24,-.2,;-4.97,-1.72,;-6.14,-2.71,;-7.59,-2.19,;-3.52,-2.24,;-3.25,-3.76,;-2.34,-1.25,;-2.46,.29,;-1.03,.87,;-.04,-.31,;-.85,-1.61,;-.12,-2.97,;1.42,-3.02,;2.23,-1.71,;3.77,-1.76,;4.58,-.45,;3.85,.91,;2.32,.96,;1.5,-.35,;6.12,-.5,;6.17,1.04,;7.66,-.55,;9.2,-.59,;7.61,-2.09,;7.71,.99,;6.07,-2.04,;4.72,-2.76,;7.38,-2.85,;6.03,-3.58,;.63,1.08,;2.1,1.56,;1.26,2.49,;-.23,2.35,;-1.77,2.24,;-2.63,3.52,;-1.96,4.9,;-2.83,6.18,;-.43,5.01,;.44,3.74,;-9.39,-.9,;-9.96,-2.33,;-10.34,.31,)|
Structure:
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