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Target
Nuclear receptor ROR-beta
Ligand
BDBM382280
Substrate
n/a
Meas. Tech.
ChEMBL_1837938 (CHEMBL4338071)
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-beta
Synonyms:
NR1F2 | Nuclear receptor RZR-beta | Nuclear receptor subfamily 1 group F member 2 | RORB | RORB_HUMAN | RZRB | Retinoid-related orphan receptor-beta
Type:
PROTEIN
Mol. Mass.:
53227.30
Organism:
Homo sapiens (Human)
Description:
ChEMBL_107979
Residue:
470
Sequence:
MCENQLKTKADATAQIEVIPCKICGDKSSGIHYGVITCEGCKGFFRRSQQNNASYSCPRQRNCLIDRTNRNRCQHCRLQKCLALGMSRDAVKFGRMSKKQRDSLYAEVQKHQQRLQEQRQQQSGEAEALARVYSSSISNGLSNLNNETSGTYANGHVIDLPKSEGYYNVDSGQPSPDQSGLDMTGIKQIKQEPIYDLTSVPNLFTYSSFNNGQLAPGITMTEIDRIAQNIIKSHLETCQYTMEELHQLAWQTHTYEEIKAYQSKSREALWQQCAIQITHAIQYVVEFAKRITGFMELCQNDQILLLKSGCLEVVLVRMCRAFNPLNNTVLFEGKYGGMQMFKALGSDDLVNEAFDFAKNLCSLQLTEEEIALFSSAVLISPDRAWLIEPRKVQKLQEKIYFALQHVIQKNHLDDETLAKLIAKIPTITAVCNLHGEKLQVFKQSHPEIVNTLFPPLYKELFNPDCATGCK
  
Inhibitor
Name:
BDBM382280
Synonyms:
US10273259, Example 49 | US10711020, Example 49
Type:
Small organic molecule
Emp. Form.:
C29H28F7NO5S
Mol. Mass.:
635.59
SMILES:
OC(=O)[C@H]1CC[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)c1ccccc1 |r,wU:15.16,3.2,wD:6.9,14.37,(-10.97,-1.49,;-9.8,-.49,;-10.07,1.02,;-8.35,-1.01,;-7.17,-.02,;-5.72,-.54,;-5.45,-2.06,;-6.63,-3.05,;-8.07,-2.53,;-4,-2.58,;-3.73,-4.09,;-2.82,-1.58,;-2.94,-.05,;-1.51,.53,;-.52,-.64,;-1.33,-1.95,;-.6,-3.31,;.94,-3.36,;1.75,-2.05,;3.29,-2.09,;4.1,-.79,;3.37,.57,;1.83,.62,;1.02,-.69,;5.64,-.83,;5.69,.71,;7.18,-.88,;8.72,-.93,;7.13,-2.42,;7.23,.66,;5.59,-2.37,;4.23,-3.1,;6.9,-3.18,;5.54,-3.91,;.15,.74,;1.66,1.07,;.31,2.28,;-.71,2.02,;-2.25,1.91,;-3.11,3.18,;-2.44,4.57,;-.91,4.68,;-.04,3.41,)|
Structure:
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