Ligand profile

TS5

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

Bound to: KP13_02798 — trypanothione synthase-like protein

Via homolog PDB 3a2y UniProt P0AES0 Formula C₁₇H₃₄N₆O₅S
Mol. weight 434.56 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TS5
PDB
3a2y
UniProt (similar protein)
P0AES0
Target protein
KP13_02798

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 434.56 Da
LogP (Crippen) -2.46
H-bond donors 8
H-bond acceptors 8
TPSA 188.67 Ų
Rotatable bonds 17
Aromatic rings 0 / 0
Heavy atoms 29
Fraction sp³ C 0.76
Formula C₁₇H₃₄N₆O₅S

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 188.7
  • −1 ≤ LogP ≤ 5 -2.46
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 434.6
  • LogP ≤ 5 -2.46
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 188.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(CCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CN
InChI 
InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,13-/m0/s1
InChIKey 
NEDQLXHBVHSKNV-STQMWFEESA-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
PF05257

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_02798.

PDB 3

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)