Ligand |
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| Ligand Name: 7-cyano-7-deazaguanine | ||
| Canonical SMILES: O=c1[nH]c(N)nc(c12)[nH]cc2C#N | ||
| Standard InChI: InChI=1S/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13) | ||
| HET Code: GD1 | PubChem: 135446206 | |
| DrugBank: DB03074 | ChEMBL: CHEMBL577120 | |
| Molecular Formula: C7H5N5O | Mol. Weight: 175.04941 | logP: -0.29492 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 0 | TPSA: 111.35 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 55 | B | 30.64 | 10.14 | Nitrile |  |
Binding Affinity |
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