Reaction Details Report a problem with these data
Target
Cannabinoid receptor 1
Ligand
BDBM50600949
Substrate
n/a
Meas. Tech.
ChEMBL_2235434 (CHEMBL5149206)
Ki
49±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:
BDBM50600949
Synonyms:
CHEMBL5181748
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,wU:1.0,wD:4.7,(8.58,5.77,;7.24,5,;7.24,3.46,;5.91,2.69,;4.57,3.46,;4.57,5,;5.91,5.77,;3.24,2.69,;1.91,3.46,;1.91,5,;.57,2.69,;-.76,3.46,;-2.09,2.7,;-3.42,3.47,;-4.75,2.7,;-4.75,1.15,;-3.42,.39,;-2.09,1.16,;-.75,.39,;-.75,-1.15,;-2.09,-1.92,;-2.09,-3.46,;-3.42,-4.23,;-3.42,-5.77,;.58,1.16,;1.91,.39,;-6.09,3.47,;-6.42,4.96,;-7.96,5.13,;-8.58,3.76,;-7.42,2.7,)|
Structure:
Search PDB for entries with ligand similarity: