Ligand profile

ZINC111912619

Virtual-screening candidate from ZINC.

Bound to: KP13_13105 — Thioredoxin-1

Via homolog UniProt P0AA25 Formula C₁₇H₃₅NO₇
Tanimoto 1.00
Mol. weight 365.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC111912619
UniProt (similar protein)
P0AA25
Tanimoto
1.000
Target protein
KP13_13105

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 365.47 Da
LogP (Crippen) -1.01
H-bond donors 6
H-bond acceptors 7
TPSA 141.69 Ų
Rotatable bonds 15
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 0.94
Formula C₁₇H₃₅NO₇

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 141.7
  • −1 ≤ LogP ≤ 5 -1.01
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 365.5
  • LogP ≤ 5 -1.01
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 141.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCC(=O)N(CCO)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO
InChI 
InChI=1S/C17H35NO7/c1-2-3-4-5-6-7-8-15(23)18(9-10-19)11-13(21)16(24)17(25)14(22)12-20/h13-14,16-17,19-22,24-25H,2-12H2,1H3/t13-,14+,16-,17+/m0/s1
InChIKey 
REPLXGVUTGZQCG-HDEZJCGLSA-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)