Ligand |
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Ligand Name: (2R)-N-{2-[(2-aminoethyl)disulfanyl]ethyl}-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxamide | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB1393 | PubChem: - | |
Synonym(s): - | ||
DrugBank: - | ChEMBL: - | |
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCC[C@@H]1C(=O)NCCSSCCN | ||
Standard InChI: InChI=1S/C16H25N3O3S3/c1-13-4-6-14(7-5-13)25(21,22)19-10-2-3-15(19)16(20)18-9-12-24-23-11-8-17/h4-7,15H,2-3,8-12,17H2,1H3,(H,18,20)/t15-/m1/s1 | ||
Molecular Formula: C16H25N3O3S3 | Mol. Weight: 403.1058 | logP: 1.60442 |
HBD: 2 | HBA: 6 | |
#Rotatable Bonds: 9 | TPSA: 92.5 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Thymidylate synthase | P0A884 (TYSY_ECOLI) | Escherichia coli (strain K12) | 1F4C | TP2 |
- |
- |
SHOW |
Thymidylate synthase | P0A884 (TYSY_ECOLI) | Escherichia coli (strain K12) | 1F4D | TP2 |
- |
- |
SHOW |