Ligand |
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| Ligand Name: 2,5-BIS-O-{3-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL | ||
| HET ID: TL1 | PubChem: 5326924 | |
| DrugBank: DB04790 | ChEMBL: CHEMBL1236309 | |
| Canonical SMILES: NC(=N)c1cccc(c1)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)11-3-1-5-13(7-11)27-15-9-25-18-16(10-26-17(15)18)28-14-6-2-4-12(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 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | Ki : 1190 nM |