Reaction Details Report a problem with these data
Target
Mineralocorticoid receptor
Ligand
BDBM50235944
Substrate
n/a
Meas. Tech.
ChEMBL_1658407 (CHEMBL4008019)
IC50
3.8±n/a nM
Citation
 Martín-Martínez, M; Pérez-Gordillo, FL; Álvarez de la Rosa, D; Rodríguez, Y; Gerona-Navarro, G; González-Muñiz, R; Zhou, MM Modulating Mineralocorticoid Receptor with Non-steroidal Antagonists. New Opportunities for the Development of Potent and Selective Ligands without Off-Target Side Effects. J Med Chem 60:2629-2650 (2017) [PubMed]  Article 
Target
Name:
Mineralocorticoid receptor
Synonyms:
MCR | MCR_HUMAN | MLR | MR | NR3C2 | Nuclear receptor subfamily 3 group C member 2
Type:
Enzyme
Mol. Mass.:
107076.42
Organism:
Homo sapiens (Human)
Description:
P08235
Residue:
984
Sequence:
METKGYHSLPEGLDMERRWGQVSQAVERSSLGPTERTDENNYMEIVNVSCVSGAIPNNSTQGSSKEKQELLPCLQQDNNRPGILTSDIKTELESKELSATVAESMGLYMDSVRDADYSYEQQNQQGSMSPAKIYQNVEQLVKFYKGNGHRPSTLSCVNTPLRSFMSDSGSSVNGGVMRAVVKSPIMCHEKSPSVCSPLNMTSSVCSPAGINSVSSTTASFGSFPVHSPITQGTPLTCSPNVENRGSRSHSPAHASNVGSPLSSPLSSMKSSISSPPSHCSVKSPVSSPNNVTLRSSVSSPANINNSRCSVSSPSNTNNRSTLSSPAASTVGSICSPVNNAFSYTASGTSAGSSTLRDVVPSPDTQEKGAQEVPFPKTEEVESAISNGVTGQLNIVQYIKPEPDGAFSSSCLGGNSKINSDSSFSVPIKQESTKHSCSGTSFKGNPTVNPFPFMDGSYFSFMDDKDYYSLSGILGPPVPGFDGNCEGSGFPVGIKQEPDDGSYYPEASIPSSAIVGVNSGGQSFHYRIGAQGTISLSRSARDQSFQHLSSFPPVNTLVESWKSHGDLSSRRSDGYPVLEYIPENVSSSTLRSVSTGSSRPSKICLVCGDEASGCHYGVVTCGSCKVFFKRAVEGQHNYLCAGRNDCIIDKIRRKNCPACRLQKCLQAGMNLGARKSKKLGKLKGIHEEQPQQQQPPPPPPPPQSPEEGTTYIAPAKEPSVNTALVPQLSTISRALTPSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQMIQVVKWAKVLPGFKNLPLEDQITLIQYSWMCLSSFALSWRSYKHTNSQFLYFAPDLVFNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGLKSQAAFEEMRTNYIKELRKMVTKCPNNSGQSWQRFYQLTKLLDSMHDLVSDLLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVESGNAKPLYFHRK
  
Inhibitor
Name:
BDBM50235944
Synonyms:
CHEMBL4078631
Type:
Small organic molecule
Emp. Form.:
C24H24F4N2O4S
Mol. Mass.:
512.517
SMILES:
C[C@H](O)[C@@H](C)n1cc(C(=O)Nc2ccc(cc2)S(C)(=O)=O)c(C)c1-c1ccc(F)cc1C(F)(F)F |r,wU:1.0,wD:3.3,(67.48,-25.05,;69.02,-24.89,;69.92,-26.14,;69.64,-23.48,;71.18,-23.32,;68.74,-22.24,;67.2,-22.24,;66.73,-20.77,;65.26,-20.3,;64.94,-18.79,;64.12,-21.33,;62.66,-20.85,;62.34,-19.34,;60.88,-18.87,;59.74,-19.9,;60.06,-21.41,;61.53,-21.88,;58.26,-19.42,;57.13,-20.46,;57.49,-18.08,;59.03,-18.08,;67.97,-19.86,;67.97,-18.32,;69.22,-20.77,;70.69,-20.3,;71.82,-21.33,;73.29,-20.86,;73.61,-19.35,;75.07,-18.88,;72.46,-18.32,;71,-18.8,;69.85,-17.77,;70.16,-16.26,;68.39,-18.25,;68.75,-16.67,)|
Structure:
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