Ligand
Ligand Name:   GR179849
Ligand Type:   non-polymer
Ligand ID:   COVPDB874 PubChem:   100941203
Synonym(s):  
  •   gr-179849
DrugBank:   - ChEMBL:   -
Canonical SMILES:   CCN(CC)C(=O)c1cccc(c1)-c1ccc2[C@@H]3[C@H](Cc2c1)OC(=O)[C@@H]3CCCCC(N)=N
Standard InChI:   InChI=1S/C27H33N3O3/c1-3-30(4-2)26(31)19-9-7-8-17(14-19)18-12-13-21-20(15-18)16-23-25(21)22(27(32)33-23)10-5-6-11-24(28)29/h7-9,12-15,22-23,25H,3-6,10-11,16H2,1-2H3,(H3,28,29)/t22-,23+,25+/m1/s1
Molecular Formula:   C27H33N3O3 Mol. Weight:   447.2522 logP:   4.51327
HBD:   2 HBA:   4
#Rotatable Bonds:   9 TPSA:   96.48

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Prothrombin P00734 (THRB_HUMAN) Homo sapiens (Human) 1QJ7 GR1 IC50 : 8 nM PDBBind SHOW