Ligand |
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| Ligand Name: 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE | ||
| HET ID: MGD | PubChem: 135398583, 5326487 | |
| DrugBank: - | ChEMBL: CHEMBL1234296 | |
| Canonical SMILES: Nc1nc2N[C@@H]3O[C@H](CO[P@@](=O)(O[P@@](=O)(OC[C@H]4O[C@H]([C@@H]([C@@H]4O)O)n4cnc5c4nc(N)[nH]c5=O)O)O)C(=C([C@@H]3Nc2c(=O)[nH]1)S)S | ||
| Standard InChI: InChI=1S/C20H26N10O13P2S2/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34/h3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33)/t4-,5-,6+,9-,10-,17-,18-/m1/s1 | ||
| Molecular Formula: C20H26N10O13P2S2 | Mol. Weight: 740.5572 | Heavy Atoms: 47 |
| Charge: 0 | Is Chiral: True | logP: -0.6222 |
| HBD: 12 | HBA: 23 | TPSA: 443.85 |
| #Bonds: 61 | #Rotatable Bonds: 9 | Shape Complexity: 0.45 |
| Stereocomplexity: 0.45 | Ligand Type: Small Molecule | |
Binding Affinity |
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