Ligand |
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| Ligand Name: 2-O-{4-[AMINO(IMINO)METHYL]PHENYL}-5-O-{3-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL | ||
| HET ID: TL2 | PubChem: 5326925 | |
| DrugBank: DB04791 | ChEMBL: CHEMBL1236310 | |
| 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+/m0/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 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | Ki : 1330 nM |