Ligand
Ligand Name:   propyl (2R)-4-{2-[4-(1-aminocyclopropyl)phenyl]-4-chloroquinoline-7-carbonyl}-2-methylpiperazine-1-carboxylate
Ligand Type:   non-polymer
Ligand ID:   COVPDB471 PubChem:   138911344
Synonym(s):  
  •   smyd3-in-1
  • chembl4542517
  • bdbm50502427
  • hy-128352
  • cs-0099058
show 4 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL4542517
Canonical SMILES:   CCCOC(=O)N1CCN(C[C@H]1C)C(=O)c(c2)ccc(c23)c(Cl)cc(n3)-c4ccc(cc4)C5(N)CC5
Standard InChI:   InChI=1S/C28H31ClN4O3/c1-3-14-36-27(35)33-13-12-32(17-18(33)2)26(34)20-6-9-22-23(29)16-24(31-25(22)15-20)19-4-7-21(8-5-19)28(30)10-11-28/h4-9,15-16,18H,3,10-14,17,30H2,1-2H3/t18-/m1/s1
Molecular Formula:   C28H31ClN4O3 Mol. Weight:   506.20847 logP:   5.1959
HBD:   1 HBA:   5
#Rotatable Bonds:   5 TPSA:   88.76

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Histone-lysine N-methyltransferase SMYD3 Q9H7B4 (SMYD3_HUMAN) Homo sapiens (Human) 6IJL A8U
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