Covpdb









Ligand
Ligand Name:   (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
Ligand Type:   non-polymer
Ligand ID:   COVPDB478 PubChem:   5287596
Synonym(s):  
  •   rwj-56423
  • chembl256892
  • (2s,4r)-1-acetyl-n-[(2s)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
  • chembl124571
  • gtpl9333
  • schembl4314345
  • bdbm50131977
  • bdbm50228764
  • db02812
  • (2s)-6
  • (2s,4r)-1-acetyl-4-hydroxy-pyrrolidine-2-carboxylic acid [(s)-1-(benzothiazole-2-carbonyl)-4-guanidino-butyl]-amide
  • (2s,4r)-1-acetyl-n-((s)-1-(benzo[d]thiazol-2-yl)-5-guanidino-1-oxopentan-2-yl)-4-hydroxypyrrolidine-2-carboxamide
  • (2s,4r)-1-acetyl-n-[(1s)-1-(2-benzothiazolylcarbonyl)-4-[[imino(amino)methyl]amino]butyl]-4-hydroxypyrrolidine-2-carboxamide
  • (4r)-1-acetyl-n-[(1s)-1-(1,3-benzothiazol-2-ylcarbonyl)-4-carbamimidamidobutyl]-4-hydroxy-l-prolinamide
  • 1-acetyl-4-hydroxy-pyrrolidine-2-carboxylic acid [1-(benzothiazole-2-carbonyl)-4-guanidino-butyl]-amide; nitrate
show 14 synonym(s)
DrugBank:   DB02812 ChEMBL:   CHEMBL256892
Canonical SMILES:   CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1
Standard InChI:   InChI=1S/C20H26N6O4S/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23)/t12-,14+,15+/m1/s1
Molecular Formula:   C20H26N6O4S Mol. Weight:   446.1736 logP:   0.20877
HBD:   5 HBA:   7
#Rotatable Bonds:   8 TPSA:   161.5

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Cationic trypsin P00760 (TRY1_BOVIN) Bos taurus (Bovine) 1NC6 ABB Ki : 10 nM PDBBind SHOW