Ligand

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Ligand Name:   (3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine
HET ID:   29E PubChem:   60835
DrugBank:   DB00476 ChEMBL:   CHEMBL1175
Canonical SMILES:   CNCC[C@@H](c1cccs1)Oc1cccc2c1cccc2
Standard InChI:   InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
Molecular Formula:   C18H19NOS Mol. Weight:   297.41455 Heavy Atoms:   21
Charge:   0 Is Chiral:   True logP:   5.0218
HBD:   1 HBA:   3 TPSA:   49.5
#Bonds:   24 #Rotatable Bonds:   6 Shape Complexity:   0.22222222
Stereocomplexity:   0.055555556
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Na(+):neurotransmitter symporter (Snf family) O67854 (O67854_AQUAE) Aquifex aeolicus 4MM6 Ki : 205.0 nM PDBBind SHOW