Reaction Details Report a problem with these data
Target
Cannabinoid receptor 1
Ligand
BDBM50600948
Substrate
n/a
Meas. Tech.
ChEMBL_2235434 (CHEMBL5149206)
Ki
3.3±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:
BDBM50600948
Synonyms:
CHEMBL5199801
Type:
Small organic molecule
Emp. Form.:
C24H28FN3O3
Mol. Mass.:
425.4958
SMILES:
C[C@H]1CC[C@H](CC1)NC(=O)c1cc2cc(cnc2n(CCCCF)c1=O)-c1ccco1 |r,wD:4.7,1.0,(8.55,5.78,;7.22,5.01,;5.88,5.78,;4.55,5.01,;4.55,3.47,;5.88,2.7,;7.22,3.47,;3.21,2.7,;1.88,3.47,;1.88,5.01,;.55,2.7,;-.79,3.46,;-2.12,2.7,;-3.45,3.47,;-4.78,2.7,;-4.78,1.15,;-3.44,.39,;-2.12,1.16,;-.78,.39,;-.78,-1.15,;-2.11,-1.92,;-2.11,-3.47,;-3.45,-4.24,;-3.45,-5.78,;.55,1.16,;1.88,.39,;-6.11,3.47,;-6.27,5,;-7.78,5.32,;-8.55,3.99,;-7.52,2.84,)|
Structure:
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