Reaction Details Report a problem with these data
Target
Cannabinoid receptor 1
Ligand
BDBM50600947
Substrate
n/a
Meas. Tech.
ChEMBL_2235434 (CHEMBL5149206)
Ki
6800±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:
BDBM50600947
Synonyms:
CHEMBL5199066
Type:
Small organic molecule
Emp. Form.:
C23H26FN3O3
Mol. Mass.:
411.4692
SMILES:
C[C@H]1CC[C@@H](CC1)NC(=O)c1cc2cc(cnc2n(CCCF)c1=O)-c1ccco1 |r,wU:1.0,wD:4.7,(8.58,5,;7.24,4.23,;7.24,2.69,;5.91,1.92,;4.57,2.69,;4.57,4.23,;5.91,5,;3.24,1.92,;1.91,2.69,;1.91,4.23,;.57,1.92,;-.76,2.69,;-2.09,1.93,;-3.42,2.7,;-4.75,1.93,;-4.75,.38,;-3.42,-.38,;-2.09,.39,;-.75,-.38,;-.75,-1.92,;-2.09,-2.69,;-2.09,-4.23,;-3.42,-5,;.58,.39,;1.91,-.38,;-6.09,2.7,;-6.42,4.19,;-7.96,4.36,;-8.58,2.99,;-7.42,1.93,)|
Structure:
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