Ligand
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