Ligand |
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| Ligand Name: Peptide inhibitor MPT-DPP-DAR-G-DPN-NH2 | ||
| Canonical SMILES: N[C@@H](CNC(=O)CCS)C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(N)=O | ||
| Standard InChI: InChI=1S/C23H37N9O5S/c24-15(12-29-18(33)8-10-38)21(36)32-16(7-4-9-28-23(26)27)22(37)30-13-19(34)31-17(20(25)35)11-14-5-2-1-3-6-14/h1-3,5-6,15-17,38H,4,7-13,24H2,(H2,25,35)(H,29,33)(H,30,37)(H,31,34)(H,32,36)(H4,26,27,28)/t15-,16+,17+/m0/s1 | ||
| HET Code: MPT | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C23H37N9O5S | Mol. Weight: 551.26385 | logP: -3.17313 |
| HBD: 10 | HBA: 8 | |
| #Rotatable Bonds: 17 | TPSA: 247.41 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 165 | A | 94.58 | 99.99 | Thiol |  |
Binding Affinity |
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