Reaction Details Report a problem with these data
Target
Cannabinoid receptor 1
Ligand
BDBM50600951
Substrate
n/a
Meas. Tech.
ChEMBL_2235434 (CHEMBL5149206)
Ki
115±n/a nM
Citation
 Gündel, D; Deuther-Conrad, W; Ueberham, L; Kaur, S; Otikova, E; Teodoro, R; Toussaint, M; Lai, TH; Clauß, O; Scheunemann, M; Bormans, G; Bachmann, M; Kopka, K; Brust, P; Moldovan, RP Structure-Based Design, Optimization, and Development of [ J Med Chem 65:9034-9049 (2022) [PubMed] 
Target
Name:
Cannabinoid receptor 1
Synonyms:
CANN6 | CANNABINOID CB1 | CB-R | CB1 | CNR | CNR1 | CNR1_HUMAN | Cannabinoid CB1 receptor | Cannabinoid receptor | Cannabinoid receptor 1 (CB1) | Cannabinoid receptor 1 (brain)
Type:
G Protein-Coupled Receptor (GPCR)
Mol. Mass.:
52868.96
Organism:
Homo sapiens (Human)
Description:
P21554
Residue:
472
Sequence:
MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNPQLVPADQVNITEFYNKSLSSFKENEENIQCGENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNAASVHRAAESCIKSTVKIAKVTMSVSTDTSAEAL
  
Inhibitor
Name:
BDBM50600951
Synonyms:
CHEMBL5184679
Type:
Small organic molecule
Emp. Form.:
C19H24FN3O2
Mol. Mass.:
345.4112
SMILES:
C[C@H]1CC[C@H](CC1)NC(=O)c1cc2cccnc2n(CCCF)c1=O |r,wD:4.7,1.0,(6.66,5,;5.33,4.23,;4,5,;2.66,4.23,;2.66,2.69,;4,1.93,;5.33,2.69,;1.33,1.93,;-0,2.69,;-0,4.23,;-1.34,1.93,;-2.67,2.69,;-4,1.93,;-5.33,2.7,;-6.66,1.93,;-6.66,.38,;-5.33,-.38,;-4,.39,;-2.66,-.38,;-2.66,-1.92,;-4,-2.69,;-4,-4.23,;-5.33,-5,;-1.33,.39,;-0,-.38,)|
Structure:
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