Ligand

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Ligand Name:   N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
HET ID:   3XV PubChem:   90241673
DrugBank:   - ChEMBL:   CHEMBL4060831
Canonical SMILES:   O[C@H](CN1CCc2c(C1)cccc2)CNC(=O)c1ncnc(c1)NC1COC1
Standard InChI:   InChI=1S/C20H25N5O3/c26-17(10-25-6-5-14-3-1-2-4-15(14)9-25)8-21-20(27)18-7-19(23-13-22-18)24-16-11-28-12-16/h1-4,7,13,16-17,26H,5-6,8-12H2,(H,21,27)(H,22,23,24)/t17-/m0/s1
Molecular Formula:   C20H25N5O3 Mol. Weight:   383.4442 Heavy Atoms:   28
Charge:   0 Is Chiral:   True logP:   0.8381
HBD:   3 HBA:   8 TPSA:   99.61
#Bonds:   32 #Rotatable Bonds:   8 Shape Complexity:   0.45
Stereocomplexity:   0.05
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Protein arginine N-methyltransferase 5 O14744 (ANM5_HUMAN) Homo sapiens 4X60 IC50 : 100.0 nM, IC50 : 22.0 nM BindingDB SHOW
Protein arginine N-methyltransferase 5 O14744 (ANM5_HUMAN) Homo sapiens 4X60 Kd : 1.0 nM Binding MOAD SHOW
Protein arginine N-methyltransferase 5 O14744 (ANM5_HUMAN) Homo sapiens 4X63 IC50 : 22.0 nM, IC50 : 100.0 nM BindingDB SHOW