Ligand profile

TET

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_01121 — UDP-N-acetylglucosamine 1-carboxyvinyltransferase

Via homolog PDB 1a2n UniProt P0A749 Formula C₂₀H₃₁FN₃O₂₃P₃
Mol. weight 793.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TET
PDB
1a2n
UniProt (similar protein)
P0A749
Target protein
KP13_01121

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 793.39 Da
LogP (Crippen) -4.77
H-bond donors 11
H-bond acceptors 19
TPSA 398.92 Ų
Rotatable bonds 16
Aromatic rings 1 / 3
Heavy atoms 50
Fraction sp³ C 0.70
Formula C₂₀H₃₁FN₃O₂₃P₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 398.9
  • −1 ≤ LogP ≤ 5 -4.77
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 793.4
  • LogP ≤ 5 -4.77
  • H-bond donors ≤ 5 11
  • H-bond acceptors ≤ 10 19
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 398.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O[C@](CF)(C(=O)O)OP(=O)(O)O
InChI 
InChI=1S/C20H31FN3O23P3/c1-7(26)22-11-15(44-20(6-21,18(31)32)46-48(34,35)36)13(29)8(4-25)43-17(11)45-50(39,40)47-49(37,38)41-5-9-12(28)14(30)16(42-9)24-3-2-10(27)23-19(24)33/h2-3,8-9,11-17,25,28-30H,4-6H2,1H3,(H,22,26)(H,31,32)(H,37,38)(H,39,40)(H,23,27,33)(H2,34,35,36)/t8-,9-,11-,12-,13-,14-,15-,16-,17-,20+/m1/s1
InChIKey 
FUDVRUWZNPQAFR-BVDGEXFOSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Source
PDB
Binding sites
PF00275

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01121.

PDB 17

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 6

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)