Ligand

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Ligand Name:   (2S)-2-[4'-({dimethyl[2-(phosphonooxy)ethyl]ammonio}acetyl)biphenyl-4-yl]-2-hydroxy-4,4-dimethylmorpholin-4-ium
HET ID:   HC7 PubChem:   25113187
DrugBank:   - ChEMBL:   CHEMBL1233251
Canonical SMILES:   O=C(c1ccc(cc1)c1ccc(cc1)[C@]1(O)OCC[N+](C1)(C)C)C[N+](CCOP(=O)(O)O)(C)C
Standard InChI:   InChI=1S/C24H33N2O7P/c1-25(2,14-16-33-34(29,30)31)17-23(27)21-7-5-19(6-8-21)20-9-11-22(12-10-20)24(28)18-26(3,4)13-15-32-24/h5-12,28H,13-18H2,1-4H3/p+2/t24-/m1/s1
Molecular Formula:   C24H35N2O7P++ Mol. Weight:   494.51767 Heavy Atoms:   34
Charge:   2 Is Chiral:   True logP:   1.9325
HBD:   3 HBA:   7 TPSA:   123.1
#Bonds:   36 #Rotatable Bonds:   9 Shape Complexity:   0.45833334
Stereocomplexity:   0.041666668
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Choline/ethanolamine kinase Q9Y259 (CHKB_HUMAN) Homo sapiens 3FEG Kd : 45000.0 nM PDBBind SHOW
Choline/ethanolamine kinase Q9Y259 (CHKB_HUMAN) Homo sapiens 3LQ3
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