Ligand profile

ZINC4241457

Virtual-screening candidate from ZINC.

Bound to: KP13_05382 — putative symporter

Via homolog UniProt Q9Z1J7 Formula C₁₃H₁₄F₃NO₂
Tanimoto 0.97
Mol. weight 273.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4241457
UniProt (similar protein)
Q9Z1J7
Tanimoto
0.973
Target protein
KP13_05382

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 273.25 Da
LogP (Crippen) 2.31
H-bond donors 2
H-bond acceptors 2
TPSA 49.33 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 19
Fraction sp³ C 0.46
Formula C₁₃H₁₄F₃NO₂

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 49.3
  • −1 ≤ LogP ≤ 5 2.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 273.3
  • LogP ≤ 5 2.31
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 49.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)[C@@H]1C[C@@H](Cc2ccc(C(F)(F)F)cc2)CN1
InChI 
InChI=1S/C13H14F3NO2/c14-13(15,16)10-3-1-8(2-4-10)5-9-6-11(12(18)19)17-7-9/h1-4,9,11,17H,5-7H2,(H,18,19)/t9-,11+/m1/s1
InChIKey 
VAUPLMCGEOBTBB-KOLCDFICSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL4080252
Homolog
Q9Z1J7

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_05382.

PDB 12

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

Ligand PDB entry

ChEMBL 24

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)