Ligand Download |
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Ligand Name: 2-O-{3-[AMINO(IMINO)METHYL]PHENYL}-5-O-{4-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL | ||
HET ID: TL4 | PubChem: 5326927 | |
DrugBank: DB04793 | ChEMBL: CHEMBL1236312 | |
Canonical SMILES: NC(=N)c1ccc(cc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1cccc(c1)C(=N)N | ||
Standard InChI: InChI=1S/C20H22N4O4/c21-19(22)11-4-6-13(7-5-11)27-15-9-25-18-16(10-26-17(15)18)28-14-3-1-2-12(8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17-,18-/m1/s1 | ||
Molecular Formula: C20H22N4O4 | Mol. Weight: 382.4131 | Heavy Atoms: 28 |
Charge: 0 | Is Chiral: True | logP: 2.8474 |
HBD: 4 | HBA: 8 | TPSA: 136.66 |
#Bonds: 35 | #Rotatable Bonds: 6 | Shape Complexity: 0.3 |
Stereocomplexity: 0.2 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | Binding Affinity | Binding Database | Complex Card |
Cationic trypsin | P00760 (TRY1_BOVIN) | Bos taurus | 1Y5U | Kd : 220.0 nM | Binding MOAD | SHOW |