Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-beta
Ligand
BDBM253433
Substrate
n/a
Meas. Tech.
ChEMBL_1888784 (CHEMBL4390461)
EC50
>40000±n/a nM
Citation
 Lu, Z; Duan, JJ; Xiao, H; Neels, J; Wu, DR; Weigelt, CA; Sack, JS; Khan, J; Ruzanov, M; An, Y; Yarde, M; Karmakar, A; Vishwakrishnan, S; Baratam, V; Shankarappa, H; Vanteru, S; Babu, V; Basha, M; Kumar Gupta, A; Kumaravel, S; Mathur, A; Zhao, Q; Salter-Cid, LM; Carter, PH; Murali Dhar, TG Identification of potent, selective and orally bioavailable phenyl ((R)-3-phenylpyrrolidin-3-yl)sulfone analogues as ROR?t inverse agonists. Bioorg Med Chem Lett 29:2265-2269 (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:
BDBM253433
Synonyms:
US9458171, 393
Type:
Small organic molecule
Emp. Form.:
C30H31F8NO5S
Mol. Mass.:
669.623
SMILES:
CCC[C@@]1(CC[C@@H](CC1)C(O)=O)C(=O)N1CC[C@](C1)(c1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r,wU:17.20,3.2,6.9,wD:3.12,(6.16,-6.82,;4.67,-6.45,;4.24,-4.97,;2.75,-4.6,;1.47,-3.74,;.09,-4.41,;-.02,-5.95,;1.26,-6.81,;2.64,-6.14,;-1.4,-6.62,;-1.51,-8.16,;-2.68,-5.76,;3.37,-3.19,;4.91,-3.03,;2.47,-1.95,;.93,-1.95,;.45,-.48,;1.7,.42,;2.95,-.48,;.17,.26,;-.46,-1.14,;-1.99,-1.31,;-2.9,-.06,;-2.27,1.35,;-.74,1.51,;-4.43,-.22,;-5.96,-.38,;-4.27,-1.75,;-4.1,-3.28,;-5.8,-1.91,;-2.73,-1.59,;-4.59,1.31,;-4.75,2.84,;-3.06,1.47,;-6.12,1.15,;2.73,1.57,;3.87,.54,;3.76,2.71,;1.59,2.6,;.12,2.12,;-1.02,3.15,;-.7,4.66,;-1.85,5.69,;.76,5.14,;1.91,4.1,)|
Structure:
Search PDB for entries with ligand similarity: