Reaction Details Report a problem with these data
Target
Glucocorticoid receptor
Ligand
BDBM50506048
Substrate
n/a
Meas. Tech.
ChEMBL_1824735 (CHEMBL4324499)
IC50
>10000±n/a nM
Citation
 Hoegenauer, K; Kallen, J; Jiménez-Núñez, E; Strang, R; Ertl, P; Cooke, NG; Hintermann, S; Voegtle, M; Betschart, C; McKay, DJJ; Wagner, J; Ottl, J; Beerli, C; Billich, A; Dawson, J; Kaupmann, K; Streiff, M; Gobeau, N; Harlfinger, S; Stringer, R; Guntermann, C Structure-Based and Property-Driven Optimization of  J Med Chem 62:10816-10832 (2019) [PubMed]  Article 
Target
Name:
Glucocorticoid receptor
Synonyms:
GCR_HUMAN | GR | GRL | Glucocorticoid | Glucocorticoid receptor (GRFP) | NR3C1 | Nuclear receptor subfamily 3 group C member 1
Type:
Enzyme
Mol. Mass.:
85656.87
Organism:
Homo sapiens (Human)
Description:
P04150
Residue:
777
Sequence:
MDSKESLTPGREENPSSVLAQERGDVMDFYKTLRGGATVKVSASSPSLAVASQSDSKQRRLLVDFPKGSVSNAQQPDLSKAVSLSMGLYMGETETKVMGNDLGFPQQGQISLSSGETDLKLLEESIANLNRSTSVPENPKSSASTAVSAAPTEKEFPKTHSDVSSEQQHLKGQTGTNGGNVKLYTTDQSTFDILQDLEFSSGSPGKETNESPWRSDLLIDENCLLSPLAGEDDSFLLEGNSNEDCKPLILPDTKPKIKDNGDLVLSSPSNVTLPQVKTEKEDFIELCTPGVIKQEKLGTVYCQASFPGANIIGNKMSAISVHGVSTSGGQMYHYDMNTASLSQQQDQKPIFNVIPPIPVGSENWNRCQGSGDDNLTSLGTLNFPGRTVFSNGYSSPSMRPDVSSPPSSSSTATTGPPPKLCLVCSDEASGCHYGVLTCGSCKVFFKRAVEGQHNYLCAGRNDCIIDKIRRKNCPACRYRKCLQAGMNLEARKTKKKIKGIQQATTGVSQETSENPGNKTIVPATLPQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMFLMAFALGWRSYRQSSANLLCFAPDLIINEQRMTLPCMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDGLKSQELFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEVVENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQK
  
Inhibitor
Name:
BDBM50506048
Synonyms:
CHEMBL4513808
Type:
Small organic molecule
Emp. Form.:
C24H24Cl2F3N3O2
Mol. Mass.:
514.367
SMILES:
Cc1c(nc(C2CC2)n1-c1c(Cl)ccc(N2CC3(CC(C3)C(O)=O)C2)c1Cl)C1(CC1)C(F)(F)F |(63.47,-36.06,;63.15,-37.56,;64.18,-38.71,;63.41,-40.04,;61.9,-39.72,;60.76,-40.76,;59.26,-41.08,;60.29,-42.22,;61.73,-38.19,;60.4,-37.42,;60.41,-35.88,;61.75,-35.11,;59.08,-35.11,;57.74,-35.88,;57.75,-37.43,;56.41,-38.2,;54.93,-37.8,;54.54,-39.29,;53.04,-38.89,;52.64,-40.38,;54.13,-40.78,;51.3,-41.15,;49.97,-40.37,;51.3,-42.69,;56.03,-39.69,;59.08,-38.19,;57.73,-38.94,;65.71,-38.7,;65.71,-37.16,;67.04,-37.93,;66.49,-40.03,;68.03,-40.03,;65.72,-41.37,;67.25,-41.36,)|
Structure:
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