Ligand

Download

Ligand Name:   5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
HET ID:   CJG PubChem:   86723730
DrugBank:   - ChEMBL:   CHEMBL3911017
Canonical SMILES:   Cc1cc(C)c(c(=O)[nH]1)CN1CCc2c(C1=O)c(Cl)c(cc2Cl)c1c(C)noc1C
Standard InChI:   InChI=1S/C22H21Cl2N3O3/c1-10-7-11(2)25-21(28)16(10)9-27-6-5-14-17(23)8-15(20(24)19(14)22(27)29)18-12(3)26-30-13(18)4/h7-8H,5-6,9H2,1-4H3,(H,25,28)
Molecular Formula:   C22H21Cl2N3O3 Mol. Weight:   446.32645 Heavy Atoms:   30
Charge:   0 Is Chiral:   False logP:   4.7067
HBD:   1 HBA:   5 TPSA:   79.2
#Bonds:   34 #Rotatable Bonds:   3 Shape Complexity:   0.3181818
Stereocomplexity:   0.0
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
[Histone H3]-lysine(27) N-trimethyltransferase G1KPH4 (G1KPH4_ANOCA) Anolis carolinensis 6B3W
-
-
SHOW