Reaction Details Report a problem with these data
Target
Cannabinoid receptor 1
Ligand
BDBM50600941
Substrate
n/a
Meas. Tech.
ChEMBL_2235434 (CHEMBL5149206)
Ki
6.0±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:
BDBM50600941
Synonyms:
CHEMBL5173890
Type:
Small organic molecule
Emp. Form.:
C20H26FN3O2
Mol. Mass.:
359.4377
SMILES:
C[C@H]1CC[C@H](CC1)NC(=O)c1cc2cccnc2n(CCCCF)c1=O |r,wD:4.7,1.0,(6.66,5.77,;5.33,5,;4,5.77,;2.66,5,;2.66,3.46,;4,2.69,;5.33,3.46,;1.33,2.69,;-0,3.46,;-0,5,;-1.33,2.69,;-2.67,3.46,;-4,2.7,;-5.33,3.47,;-6.66,2.7,;-6.66,1.15,;-5.33,.39,;-4,1.16,;-2.66,.39,;-2.66,-1.15,;-4,-1.92,;-4,-3.46,;-5.33,-4.23,;-5.33,-5.77,;-1.33,1.16,;-0,.39,)|
Structure:
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