Ligand |
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| Ligand Name: 2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-N,N,N-trimethylethanaminium | ||
| HET ID: ML3 | PubChem: 49867315 | |
| DrugBank: - | ChEMBL: CHEMBL1234352 | |
| Canonical SMILES: OC(=O)[C@H](CSCC[N+](C)(C)C)N | ||
| Standard InChI: InChI=1S/C8H18N2O2S/c1-10(2,3)4-5-13-6-7(9)8(11)12/h7H,4-6,9H2,1-3H3/p+1/t7-/m0/s1 | ||
| Molecular Formula: C8H19N2O2S+ | Mol. Weight: 207.31366 | Heavy Atoms: 13 |
| Charge: 1 | Is Chiral: True | logP: 0.538 |
| HBD: 2 | HBA: 4 | TPSA: 88.62 |
| #Bonds: 13 | #Rotatable Bonds: 6 | Shape Complexity: 0.875 |
| Stereocomplexity: 0.125 | Ligand Type: H3K4me3 | |
Binding Affinity |
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