Covpdb









Ligand
Ligand Name:   AFM-30a
Ligand Type:   non-polymer
Ligand ID:   COVPDB397 PubChem:   134580796
Synonym(s):  
  •   chembl4214962
  • schembl20232587
  • 2095107-57-4
  • bdbm50450899
  • n-[(1s)-4-[(2-fluoro-1-iminoethyl)amino]-1-(4-methoxy-1-methyl-1h-benzimidazol-2-yl)butyl]-2,3-dihydro-3-oxo-1h-isoindole-4-carboxamide
show 4 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL4214962
Canonical SMILES:   COc1cccc2n(C)c(nc12)[C@H](CCCNC(=N)CF)NC(=O)c1cccc2CNC(=O)c12
Standard InChI:   InChI=1S/C24H27FN6O3/c1-31-17-9-4-10-18(34-2)21(17)30-22(31)16(8-5-11-27-19(26)12-25)29-23(32)15-7-3-6-14-13-28-24(33)20(14)15/h3-4,6-7,9-10,16H,5,8,11-13H2,1-2H3,(H2,26,27)(H,28,33)(H,29,32)/t16-/m0/s1
Molecular Formula:   C24H27FN6O3 Mol. Weight:   466.21286 logP:   2.61297
HBD:   4 HBA:   6
#Rotatable Bonds:   9 TPSA:   121.13

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Protein-arginine deiminase type-4 Q9UM07 (PADI4_HUMAN) Homo sapiens (Human) 5N0Y 8FQ
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