Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM253137
Substrate
n/a
Meas. Tech.
ChEMBL_1839555 (CHEMBL4339770)
EC50
686±n/a nM
Citation
 Duan, JJ; Lu, Z; Jiang, B; Stachura, S; Weigelt, CA; Sack, JS; Khan, J; Ruzanov, M; Galella, MA; Wu, DR; Yarde, M; Shen, DR; Shuster, DJ; Borowski, V; Xie, JH; Zhang, L; Vanteru, S; Gupta, AK; Mathur, A; Zhao, Q; Foster, W; Salter-Cid, LM; Carter, PH; Dhar, TGM Structure-based Discovery of Phenyl (3-Phenylpyrrolidin-3-yl)sulfones as Selective, Orally Active ROR?t Inverse Agonists. ACS Med Chem Lett 10:367-373 (2019) [PubMed]  Article 
Target
Name:
Nuclear receptor ROR-gamma
Synonyms:
NR1F3 | Nuclear receptor ROR-gamma | Nuclear receptor ROR-gamma (RORC) | Nuclear receptor subfamily 1 group F member 3 | RAR-related orphan receptor C (RORc) | RORC | RORG | RORG_HUMAN | RZRG | Retinoid-related orphan receptor-gamma | Retinoid-related orphan receptor-gamma (RORc)
Type:
Enzyme Catalytic Domain
Mol. Mass.:
58218.40
Organism:
Homo sapiens (Human)
Description:
P51449
Residue:
518
Sequence:
MDRAPQRQHRASRELLAAKKTHTSQIEVIPCKICGDKSSGIHYGVITCEGCKGFFRRSQRCNAAYSCTRQQNCPIDRTSRNRCQHCRLQKCLALGMSRDAVKFGRMSKKQRDSLHAEVQKQLQQRQQQQQEPVVKTPPAGAQGADTLTYTLGLPDGQLPLGSSPDLPEASACPPGLLKASGSGPSYSNNLAKAGLNGASCHLEYSPERGKAEGRESFYSTGSQLTPDRCGLRFEEHRHPGLGELGQGPDSYGSPSFRSTPEAPYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSTETESPVGLSK
  
Inhibitor
Name:
BDBM253137
Synonyms:
US9458171, 97
Type:
Small organic molecule
Emp. Form.:
C28H28F7NO6S
Mol. Mass.:
639.579
SMILES:
COc1ccc(cc1)S(=O)(=O)[C@]1(CCN(C1)C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)c1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F |r,wU:11.29,21.26,wD:18.19,(4.86,6.61,;5.33,5.15,;4.3,4,;2.8,4.32,;1.76,3.18,;2.24,1.72,;3.75,1.4,;4.78,2.54,;1.21,.57,;2.35,-.46,;.07,1.6,;.18,-.57,;-1.07,-1.48,;-.59,-2.94,;.95,-2.94,;1.43,-1.48,;1.85,-4.19,;3.39,-4.03,;1.23,-5.6,;-.3,-5.76,;-.93,-7.16,;-.02,-8.41,;1.51,-8.25,;2.13,-6.84,;-.65,-9.82,;.25,-11.06,;-2.18,-9.98,;-.85,.57,;-.37,2.04,;-1.41,3.18,;-2.91,2.86,;-3.39,1.4,;-2.36,.25,;-3.94,4,;-4.97,5.15,;-2.8,5.04,;-1.77,3.89,;-3.83,6.18,;-1.65,6.07,;-5.09,2.97,;-6.23,1.94,;-6.12,4.12,;-4.06,1.83,)|
Structure:
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