PDB Entry (6kpc)

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Visualizer: MichelaNGLo

PDB ID: 6kpc Resolution: 3.2 Å Exp. Method: X-RAY DIFFRACTION
PMID: 32004463 DOI: 10.1016/j.cell.2020.01.008
Protein
Protein Name: Cannabinoid receptor 1
Protein Class: SIGNALING PROTEIN
Uniprot ID/ACC: P21554 (CNR1_HUMAN) Organism: Homo sapiens
Gene Symbol: CNR1 Gene ID: 1268
Pocket Descriptors
Volume: 957.12 Depth: 30.3213
Hydrophobicity: 0.743034 Drug Score: 0.886929
Pocket Similarity: Calculate
Ligand
Ligand Name:   (6~{a}~{R},9~{R},10~{a}~{R})-9-(hydroxymethyl)-3-(8-isothiocyanato-2-methyl-octan-2-yl)-6,6-dimethyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol
HET ID:   8D0 PubChem:   129012143
DrugBank:   - ChEMBL:   -
Canonical SMILES:   NCCCCCCC(c1cc(O)c2c(c1)OC([C@H]1[C@H]2C[C@H](CO)CC1)(C)C)(C)C
Standard InChI:   InChI=1S/C25H41NO3/c1-24(2,11-7-5-6-8-12-26)18-14-21(28)23-19-13-17(16-27)9-10-20(19)25(3,4)29-22(23)15-18/h14-15,17,19-20,27-28H,5-13,16,26H2,1-4H3/t17-,19-,20-/m1/s1
Molecular Formula:   C25H41NO3 Mol. Weight:   403.59793 Heavy Atoms:   29
Charge:   0 Is Chiral:   True logP:   5.9425
HBD:   3 HBA:   4 TPSA:   75.71
#Bonds:   34 #Rotatable Bonds:   8 Shape Complexity:   0.76
Stereocomplexity:   0.12 Ligand Type:   Small Molecule
Binding Affinity
-