Ligand profile

TPE

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

Bound to: KP13_03795 — dTDP-4-dehydrorhamnose 3,5-epimerase in cps region

Via homolog PDB 1dzt UniProt P26394 Formula C₁₈H₂₂N₂O₁₂P₂
Mol. weight 520.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TPE
PDB
1dzt
UniProt (similar protein)
P26394
Target protein
KP13_03795

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 520.32 Da
LogP (Crippen) 1.38
H-bond donors 3
H-bond acceptors 11
TPSA 192.68 Ų
Rotatable bonds 9
Aromatic rings 2 / 3
Heavy atoms 34
Fraction sp³ C 0.39
Formula C₁₈H₂₂N₂O₁₂P₂

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 192.7
  • −1 ≤ LogP ≤ 5 1.38
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 520.3
  • LogP ≤ 5 1.38
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 192.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@@](=O)(O)Oc3ccccc3)OC(=O)C
InChI 
InChI=1S/C18H22N2O12P2/c1-11-9-20(18(23)19-17(11)22)16-8-14(29-12(2)21)15(30-16)10-28-33(24,25)32-34(26,27)31-13-6-4-3-5-7-13/h3-7,9,14-16H,8,10H2,1-2H3,(H,24,25)(H,26,27)(H,19,22,23)/t14-,15+,16+/m0/s1
InChIKey 
FBXZTUIVKSOQAY-ARFHVFGLSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00908

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_03795.

PDB 4

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

Ligand PDB entry

ChEMBL 5

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)