Ligand profile

ZINC1081205

Virtual-screening candidate from ZINC.

Bound to: KP13_05272 — putative isomerase

Via homolog UniProt Q51792 Formula C₈H₆F₃NO₂
Tanimoto 0.57
Mol. weight 205.13 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1081205
UniProt (similar protein)
Q51792
Tanimoto
0.567
Target protein
KP13_05272

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 205.13 Da
LogP (Crippen) 1.99
H-bond donors 2
H-bond acceptors 2
TPSA 63.32 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.12
Formula C₈H₆F₃NO₂

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 63.3
  • −1 ≤ LogP ≤ 5 1.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 205.1
  • LogP ≤ 5 1.99
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 63.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1c(C(=O)O)cccc1C(F)(F)F
InChI 
InChI=1S/C8H6F3NO2/c9-8(10,11)5-3-1-2-4(6(5)12)7(13)14/h1-3H,12H2,(H,13,14)
InChIKey 
UNLVJVQEDSDPIN-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
3HA
Homolog
Q51792

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_05272.

PDB 5

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)