Ligand |
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| Ligand Name: N-[3‐[(2‐aminoethyl)disulfanyl]-1-oxopropyl]-tetrahydro-beta-carboline | ||
| Canonical SMILES: NCCSSCCC(=O)N1CCc2c(C1)[nH]c1ccccc21 | ||
| Standard InChI: InChI=1S/C16H21N3OS2/c17-7-10-22-21-9-6-16(20)19-8-5-13-12-3-1-2-4-14(12)18-15(13)11-19/h1-4,18H,5-11,17H2 | ||
| HET Code: MHC | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H21N3OS2 | Mol. Weight: 335.1126 | logP: 2.7828 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 6 | TPSA: 62.12 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 31 | A | 31.47 | 99.99 | Disulfide |  |
Binding Affinity |
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