PDB ligand accession: CB3
DrugBank: DB03541
PubChem: 443388;5281971;135438608;
ChEMBL:
InChI Key: LTKHPMDRMUCUEB-IBGZPJMESA-N
SMILES: C#CCN(Cc1ccc2c(c1)C(=O)N=C(N2)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
Drug action: n/a
ClassyFire chemical classification:
- Kingdom: Organic compounds
- Superclass: Organic acids and derivatives
- Class: Carboxylic acids and derivatives
- Subclass: Amino acids, peptides, and analogues
- Class: Carboxylic acids and derivatives
- Superclass: Organic acids and derivatives
| PDB/AF Accession | PyMOL script | Experimental / Predicted | Interacting ECOD domains | ECOD X-group name | LigPlot |
|---|---|---|---|---|---|
| 6N1S | Download | Experimental | e6n1sA2 e6n1sB1 | Thymidylate synthase/dCMP hydroxymethylase Thymidylate synthase/dCMP hydroxymethylase | LigPlot |
| 4ECK | Download | Experimental | e4eckA3 e4eckB3 | Thymidylate synthase/dCMP hydroxymethylase Thymidylate synthase/dCMP hydroxymethylase | LigPlot |
| 4EIL | Download | Experimental | e4eilA2 e4eilB3 e4eilC1 e4eilD1 e4eilE1 e4eilF2 e4eilG2 e4eilH1 | Thymidylate synthase/dCMP hydroxymethylase Thymidylate synthase/dCMP hydroxymethylase Thymidylate synthase/dCMP hydroxymethylase Thymidylate synthase/dCMP hydroxymethylase Thymidylate synthase/dCMP hydroxymethylase Thymidylate synthase/dCMP hydroxymethylase Thymidylate synthase/dCMP hydroxymethylase Thymidylate synthase/dCMP hydroxymethylase | LigPlot |
| 6AOI | Download | Experimental | e6aoiA2 e6aoiB1 | Thymidylate synthase/dCMP hydroxymethylase Thymidylate synthase/dCMP hydroxymethylase | LigPlot |
| 6AOG | Download | Experimental | e6aogA2 e6aogB2 | Thymidylate synthase/dCMP hydroxymethylase Thymidylate synthase/dCMP hydroxymethylase | LigPlot |
| 6N1T | Download | Experimental | e6n1tA1 e6n1tB2 | Thymidylate synthase/dCMP hydroxymethylase Thymidylate synthase/dCMP hydroxymethylase | LigPlot |
| 5T0L | Download | Experimental | e5t0lA2 e5t0lB1 | Thymidylate synthase/dCMP hydroxymethylase Thymidylate synthase/dCMP hydroxymethylase | LigPlot |
| 6AOH | Download | Experimental | e6aohA1 e6aohB1 | Thymidylate synthase/dCMP hydroxymethylase Thymidylate synthase/dCMP hydroxymethylase | LigPlot |