Ligand profile

ZINC169497114

Virtual-screening candidate from ZINC.

Bound to: KP13_13105 — Thioredoxin-1

Via homolog UniProt P0AA25 Formula C₁₅H₃₁NO₆
Tanimoto 0.68
Mol. weight 321.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC169497114
UniProt (similar protein)
P0AA25
Tanimoto
0.675
Target protein
KP13_13105

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 321.41 Da
LogP (Crippen) -0.76
H-bond donors 5
H-bond acceptors 6
TPSA 121.46 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 22
Fraction sp³ C 0.93
Formula C₁₅H₃₁NO₆

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 121.5
  • −1 ≤ LogP ≤ 5 -0.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 321.4
  • LogP ≤ 5 -0.76
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 121.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
InChI 
InChI=1S/C15H31NO6/c1-3-4-5-6-7-8-13(20)16(2)9-11(18)14(21)15(22)12(19)10-17/h11-12,14-15,17-19,21-22H,3-10H2,1-2H3/t11-,12-,14-,15-/m0/s1
InChIKey 
SBWGZAXBCCNRTM-JURCDPSOSA-N

Provenance

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

Method
LigQ sequence
Query
2CV
Homolog
P0AA25

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_13105.

PDB 6

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)