Reaction Details  Report a problem with these data
Target
Nuclear receptor ROR-gamma
Ligand
BDBM50615657
Substrate
n/a
Meas. Tech.
ChEMBL_2303287
IC50
6.1±n/a nM
Citation
 Pandya, VB; Kumar, S; Sachchidanand, na; Sharma, R; Desai, RC Combating Autoimmune Diseases With Retinoic Acid Receptor-Related Orphan Receptor-? (ROR? or RORc) Inhibitors: Hits and Misses. J Med Chem 61:10976-10995 (2018) [PubMed]
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:
BDBM50615657
Synonyms:
CHEMBL4099342
Type:
Small organic molecule
Emp. Form.:
C28H32FN3O5
Mol. Mass.:
509.5692
SMILES:
COc1ccc2[C@@H](N(CCc2n1)C(=O)[C@@H]1C[C@H](CC(O)=O)C1)C(=O)Nc1cc2CCC(C)(C)c2c(F)c1 |r,wU:6.24,14.15,16.18,(64.98,-30.47,;63.66,-31.25,;63.67,-32.79,;62.34,-33.58,;62.36,-35.12,;63.7,-35.87,;63.7,-37.41,;65.03,-38.17,;66.35,-37.41,;66.35,-35.87,;65.03,-35.09,;65.01,-33.55,;65.03,-39.71,;63.69,-40.48,;66.36,-40.48,;66.75,-41.97,;68.24,-41.57,;69.58,-42.34,;70.91,-41.57,;72.24,-42.34,;70.91,-40.03,;67.84,-40.08,;62.36,-38.18,;62.36,-39.72,;61.03,-37.41,;59.7,-38.18,;59.7,-39.72,;58.38,-40.49,;58.07,-42,;56.53,-42.18,;55.89,-40.77,;54.55,-41.53,;54.56,-39.99,;57.03,-39.73,;57.03,-38.18,;55.7,-37.41,;58.36,-37.41,)|
Structure:
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