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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 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | Binding Affinity | Binding Database | Complex Card |
Cannabinoid receptor 2 | P34972 (CNR2_HUMAN) | Homo sapiens | 6PT0 | Ki : 5.0 nM, Ki : 4.0 nM, Ki : 70.0 nM, Ki : 3.0 nM, Ki : 0.45 nM, Ki : 4.53 nM, Ki : 1.2 nM, Ki : 1.6 nM, Ki : 3.1 nM, Ki : 0.28 nM, Ki : 2.2 nM, Ki : 2.1 nM, Ki : 20.0 nM, Ki : 0.29 nM, Ki : 3.7 nM, Ki : 9.1 nM, Ki : 1.19 nM, Ki : 0.41 nM, Ki : 13.0 nM, Ki : 0.3 nM, Ki : 1.3 nM, Ki : 2.0 nM, Ki : 3.9 nM, Ki : 4.6 nM, Ki : 2.51 nM, Ki : 0.9 nM, IC50 : 15.7 nM, IC50 : 3.4 nM, IC50 : 8.9 nM, Ki : 16.0 nM, Ki : 2.9 nM, Ki : 24.0 nM, EC50 : 89.6 nM, EC50 : 124.5 nM, EC50 : 0.47 nM, EC50 : 25.0 nM, EC50 : 1.5 nM, EC50 : 16.0 nM, EC50 : 15.0 nM, EC50 : 14.0 nM, EC50 : 2.0 nM, EC50 : 86.0 nM, EC50 : 0.39 nM, EC50 : 24.6 nM, IC50 : 1.1 nM | BindingDB | SHOW |