Ligand

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Ligand Name:   STRYCHNINE
HET ID:   SY9 PubChem:   441071
DrugBank:   - ChEMBL:   CHEMBL227934
Canonical SMILES:   O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CCN([C@H]1C4)C3
Standard InChI:   InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1
Molecular Formula:   C21H22N2O2 Mol. Weight:   334.4116 Heavy Atoms:   25
Charge:   0 Is Chiral:   True logP:   2.0954
HBD:   0 HBA:   4 TPSA:   32.78
#Bonds:   36 #Rotatable Bonds:   0 Shape Complexity:   0.5714286
Stereocomplexity:   0.33333334
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Soluble acetylcholine receptor Q8WSF8 (Q8WSF8_APLCA) Aplysia californica 2XYS Ki : 38.0 nM PDBBind SHOW
Soluble acetylcholine receptor Q8WSF8 (Q8WSF8_APLCA) Aplysia californica 2XYS Ki : 38.0 nM Binding MOAD SHOW
Glycine receptor subunit alpha-3 O75311 (GLRA3_HUMAN) Homo sapiens 5CFB Ki : 12.0 nM, Ki : 23.0 nM, Ki : 180.0 nM, IC50 : 182.0 nM, IC50 : 93.0 nM, IC50 : 58.0 nM, IC50 : 51.0 nM BindingDB SHOW
Glycine receptor subunit alphaZ1 O93430 (GLRA1_DANRE) Danio rerio 3JAD Ki : 12.0 nM, Ki : 23.0 nM, Ki : 58.0 nM, IC50 : 51.0 nM, IC50 : 180.0 nM, IC50 : 182.0 nM, IC50 : 93.0 nM BindingDB SHOW
Soluble acetylcholine receptor Q8WSF8 (Q8WSF8_APLCA) Aplysia californica 5OA0
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SHOW
Soluble acetylcholine receptor Q8WSF8 (Q8WSF8_APLCA) Aplysia californica 5O8T
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SHOW
Soluble acetylcholine receptor Q8WSF8 (Q8WSF8_APLCA) Aplysia californica 5OBG
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SHOW
Soluble acetylcholine receptor Q8WSF8 (Q8WSF8_APLCA) Aplysia californica 5OAL
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SHOW