Ligand

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Ligand Name:   5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile
HET ID:   5RA PubChem:   78425823
DrugBank:   - ChEMBL:   CHEMBL3763540
Canonical SMILES:   N#Cc1cc(ccc1c1ccc(cc1)CN1CCCN(CC1)C)CN1CCCN(CC1)C
Standard InChI:   InChI=1S/C27H37N5/c1-29-11-3-13-31(17-15-29)21-23-5-8-25(9-6-23)27-10-7-24(19-26(27)20-28)22-32-14-4-12-30(2)16-18-32/h5-10,19H,3-4,11-18,21-22H2,1-2H3
Molecular Formula:   C27H37N5 Mol. Weight:   431.61618 Heavy Atoms:   32
Charge:   0 Is Chiral:   False logP:   3.25188
HBD:   0 HBA:   5 TPSA:   36.75
#Bonds:   35 #Rotatable Bonds:   5 Shape Complexity:   0.53846157
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 5EQY Kd : 10.0 nM, Kd : 66.0 nM BindingDB SHOW
Choline kinase alpha P35790 (CHKA_HUMAN) Homo sapiens 5EQY IC50 : 70.0 nM Binding MOAD SHOW