Ligand

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Ligand Name:   6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline
HET ID:   5R9 PubChem:   102596393
DrugBank:   - ChEMBL:   CHEMBL3765077
Canonical SMILES:   CN1CCCN(CC1)Cc1ccc2c(c1)cccn2
Standard InChI:   InChI=1S/C16H21N3/c1-18-8-3-9-19(11-10-18)13-14-5-6-16-15(12-14)4-2-7-17-16/h2,4-7,12H,3,8-11,13H2,1H3
Molecular Formula:   C16H21N3 Mol. Weight:   255.35805 Heavy Atoms:   19
Charge:   0 Is Chiral:   False logP:   2.2481
HBD:   0 HBA:   3 TPSA:   19.37
#Bonds:   21 #Rotatable Bonds:   2 Shape Complexity:   0.4375
Stereocomplexity:   0.0
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Choline kinase alpha P35790 (CHKA_HUMAN) Homo sapiens 5EQP Kd : 4000.0 nM, Kd : 3900.0 nM BindingDB SHOW
Choline kinase alpha P35790 (CHKA_HUMAN) Homo sapiens 5EQP IC50 : 3900.0 nM Binding MOAD SHOW