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
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