Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-beta
Ligand
BDBM50509339
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:
BDBM50509339
Synonyms:
CHEMBL4527982
Type:
Small organic molecule
Emp. Form.:
C30H30F8N2O5S
Mol. Mass.:
682.622
SMILES:
[H][C@@]12CN(CC)c3cc(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:18.20,wD:21.27,1.0,12.30,(63.95,-6.23,;62.62,-7.01,;62.62,-5.46,;61.28,-4.67,;61.28,-3.13,;62.61,-2.36,;59.93,-5.45,;58.6,-4.69,;57.27,-5.46,;57.27,-7,;58.6,-7.77,;59.93,-7.01,;61.27,-7.78,;61.58,-9.3,;63.13,-9.47,;63.77,-8.06,;65.28,-7.75,;65.76,-6.29,;66.3,-8.9,;67.79,-8.58,;68.82,-9.73,;68.34,-11.2,;66.83,-11.51,;65.81,-10.36,;69.36,-12.35,;68.88,-13.81,;70.87,-12.03,;60.17,-8.87,;59.07,-9.96,;58.68,-8.46,;60.55,-10.36,;59.46,-11.43,;59.84,-12.92,;61.33,-13.33,;61.72,-14.82,;62.43,-12.24,;62.04,-10.76,;55.94,-4.69,;54.6,-3.92,;54.6,-5.46,;53.27,-4.69,;54.6,-7,;53.26,-6.22,;55.94,-3.15,;57.27,-2.38,;54.6,-2.38,;55.93,-1.61,)|
Structure:
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