PDB Entry (6pt0) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6pt0 | Resolution: 3.2 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 32004460 | DOI: 10.1016/j.cell.2020.01.007 | |
Protein |
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Protein Name: Cannabinoid receptor 2 | |
Protein Class: SIGNALING PROTEIN | |
Uniprot ID/ACC: P34972 (CNR2_HUMAN) | Organism: Homo sapiens |
Gene Symbol: CNR2 | Gene ID: 1269 |
Pocket Descriptors | |
Volume: 426.816 | Depth: 27.3468 |
Hydrophobicity: 0.764228 | Drug Score: 0.0313873 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: {(3R)-5-methyl-3-[(morpholin-4-yl)methyl]-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl}(naphthalen-1-yl)methanone | ||
HET ID: WI5 | PubChem: 5311501 | |
DrugBank: DB13950 | ChEMBL: CHEMBL188 | |
Canonical SMILES: O=C(c1c(C)n2c3c1cccc3OC[C@H]2CN1CCOCC1)c1cccc2c1cccc2 | ||
Standard InChI: InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1 | ||
Molecular Formula: C27H26N2O3 | Mol. Weight: 426.50693 | Heavy Atoms: 32 |
Charge: 0 | Is Chiral: True | logP: 4.5375 |
HBD: 0 | HBA: 5 | TPSA: 43.7 |
#Bonds: 38 | #Rotatable Bonds: 4 | Shape Complexity: 0.2962963 |
Stereocomplexity: 0.037037037 | Ligand Type: Small Molecule |
Binding Affinity |
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Database Name | Value |
BindingDB | Ki : 5 nM, Ki : 4 nM, Ki : 70 nM, Ki : 3 nM, Ki : 0.44999998807907104 nM, Ki : 4.53000020980835 nM, Ki : 1.2000000476837158 nM, Ki : 1.600000023841858 nM, Ki : 3.0999999046325684 nM, Ki : 0.2800000011920929 nM, Ki : 2.200000047683716 nM, Ki : 2.0999999046325684 nM, Ki : 20 nM, Ki : 0.28999999165534973 nM, Ki : 3.700000047683716 nM, Ki : 9.100000381469727 nM, Ki : 1.190000057220459 nM, Ki : 0.4099999964237213 nM, Ki : 13 nM, Ki : 0.30000001192092896 nM, Ki : 1.2999999523162842 nM, Ki : 2 nM, Ki : 3.9000000953674316 nM, Ki : 4.599999904632568 nM, Ki : 2.509999990463257 nM, Ki : 0.8999999761581421 nM, IC50 : 15.699999809265137 nM, IC50 : 3.4000000953674316 nM, IC50 : 8.899999618530273 nM, Ki : 16 nM, Ki : 2.9000000953674316 nM, Ki : 24 nM, EC50 : 89.5999984741211 nM, EC50 : 124.5 nM, EC50 : 0.4699999988079071 nM, EC50 : 25 nM, EC50 : 1.5 nM, EC50 : 16 nM, EC50 : 15 nM, EC50 : 14 nM, EC50 : 2 nM, EC50 : 86 nM, EC50 : 0.38999998569488525 nM, EC50 : 24.600000381469727 nM, IC50 : 1.100000023841858 nM |