Ligand

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Ligand Name:   (4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAHYDRO-1H-PYRANO[3',4':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL 1,4'-BIPIPERIDINE-1'-CARBOXYLATE
HET ID:   CP0 PubChem:   60838
DrugBank:   DB00762 ChEMBL:   CHEMBL481
Canonical SMILES:   CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)OC(=O)N1CCC(CC1)N1CCCCC1
Standard InChI:   InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1
Molecular Formula:   C33H38N4O6 Mol. Weight:   586.67804 Heavy Atoms:   43
Charge:   0 Is Chiral:   True logP:   3.9669
HBD:   1 HBA:   10 TPSA:   114.2
#Bonds:   49 #Rotatable Bonds:   6 Shape Complexity:   0.5151515
Stereocomplexity:   0.060606062
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Acetylcholinesterase P04058 (ACES_TETCF) Tetronarce californica 1U65 Ki : 26.4 nM PDBBind SHOW
Acetylcholinesterase P04058 (ACES_TETCF) Tetronarce californica 1U65 Ki : 26.0 nM BindingDB SHOW