Ligand |
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| Ligand Name: L-alpha-glutamyl-N-{(1S)-4-{[amino(iminio)methyl]amino}-1-[(1S)-2-chloro-1-oxoethyl]butyl}glycinamide | ||
| Canonical SMILES: N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)CCl | ||
| Standard InChI: InChI=1S/C14H25ClN6O5/c15-6-10(22)9(2-1-5-19-14(17)18)21-11(23)7-20-13(26)8(16)3-4-12(24)25/h8-9H,1-7,16H2,(H,20,26)(H,21,23)(H,24,25)(H4,17,18,19)/t8-,9-/m0/s1 | ||
| HET Code: 0GJ | PubChem: 10271857 | |
| DrugBank: - | ChEMBL: CHEMBL1767120 | |
| Molecular Formula: C14H25ClN6O5 | Mol. Weight: 392.1575 | logP: -2.14933 |
| HBD: 7 | HBA: 6 | |
| #Rotatable Bonds: 13 | TPSA: 200.49 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Composite Reaction | HIS 57 | M | 31.13 | 5.52 | Halomethyl Carbonyl |  |
| Composite Reaction | SER 195 | M | 13.32 | - | Halomethyl Carbonyl | |
Binding Affinity |
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