Ligand profile

ZINC8331329

Virtual-screening candidate from ZINC.

Bound to: KP13_03143 — putative chaperone protein

Via homolog UniProt C3TRK2 Formula C₁₉H₁₄FNO₂S
Tanimoto 0.76
Mol. weight 339.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8331329
UniProt (similar protein)
C3TRK2
Tanimoto
0.756
Target protein
KP13_03143

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 339.39 Da
LogP (Crippen) 4.05
H-bond donors 1
H-bond acceptors 3
TPSA 46.17 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 24
Fraction sp³ C 0.05
Formula C₁₉H₁₄FNO₂S

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 46.2
  • −1 ≤ LogP ≤ 5 4.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 339.4
  • LogP ≤ 5 4.05
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 46.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCc1ccccc1F)c1ccccc1C(=O)c1cccs1
InChI 
InChI=1S/C19H14FNO2S/c20-16-9-4-1-6-13(16)12-21-19(23)15-8-3-2-7-14(15)18(22)17-10-5-11-24-17/h1-11H,12H2,(H,21,23)
InChIKey 
PVIDUIWVAMIXCI-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
CHEMBL1173145
Homolog
C3TRK2

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_03143.

PDB 1

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

Ligand PDB entry

ChEMBL 11

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)