Ligand profile

ZINC44630074

Virtual-screening candidate from ZINC.

Bound to: KP13_02900 — Dihydrolipoamide acetyltransferase

Via homolog UniProt Q8NNJ2 Formula C₁₁H₂₃NOS
Tanimoto 0.54
Mol. weight 217.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC44630074
UniProt (similar protein)
Q8NNJ2
Tanimoto
0.538
Target protein
KP13_02900

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 217.38 Da
LogP (Crippen) 2.91
H-bond donors 2
H-bond acceptors 2
TPSA 43.09 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.91
Formula C₁₁H₂₃NOS

Drug-likeness

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

Permeability proxy High

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 43.1
  • −1 ≤ LogP ≤ 5 2.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 217.4
  • LogP ≤ 5 2.91
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 43.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)CCCCCCCCCCS
InChI 
InChI=1S/C11H23NOS/c12-11(13)9-7-5-3-1-2-4-6-8-10-14/h14H,1-10H2,(H2,12,13)
InChIKey 
LBHLMQVBCVDGID-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
LPM
Homolog
Q8NNJ2

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_02900.

PDB 5

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

Ligand PDB entry

ZINC 41

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

Compound Similarity (Tanimoto)