Ligand |
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| Ligand Name: [(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-3~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-[[[(3~{R},4~{S})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-phosphinic acid | ||
| HET ID: AKW | PubChem: 138753127 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: CN1C=[N+](C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)CSP(=O)(O)OP(=O)(O)OP(=O)(O)SCC4C(C(C(O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)O | ||
| Standard InChI: InChI=1S/C21H29N10O16P3S2/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(45-19)3-52-50(42,43)47-48(38,39)46-49(40,41)51-2-6-10(32)12(34)18(44-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,43)/p+1 | ||
| Molecular Formula: C21H30N10O16P3S2+ | Mol. Weight: 835.5716 | Heavy Atoms: 52 |
| Charge: 1 | Is Chiral: True | logP: -1.9517 |
| HBD: 11 | HBA: 25 | TPSA: 479.94 |
| #Bonds: 57 | #Rotatable Bonds: 12 | Shape Complexity: 0.52380955 |
| Stereocomplexity: 0.52380955 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | IC50 : 285 nM |