Ligand profile

ZINC4241313

Virtual-screening candidate from ZINC.

Bound to: KP13_05382 — putative symporter

Via homolog UniProt Q9Z1J7 Formula C₁₂H₁₄FNO₂
Tanimoto 0.97
Mol. weight 223.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4241313
UniProt (similar protein)
Q9Z1J7
Tanimoto
0.974
Target protein
KP13_05382

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 223.25 Da
LogP (Crippen) 1.43
H-bond donors 2
H-bond acceptors 2
TPSA 49.33 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 16
Fraction sp³ C 0.42
Formula C₁₂H₁₄FNO₂

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 1.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 223.2
  • LogP ≤ 5 1.43
  • 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](Cc2cccc(F)c2)CN1
InChI 
InChI=1S/C12H14FNO2/c13-10-3-1-2-8(5-10)4-9-6-11(12(15)16)14-7-9/h1-3,5,9,11,14H,4,6-7H2,(H,15,16)/t9-,11+/m1/s1
InChIKey 
RGFRGRZSMVXTLF-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
CHEMBL4078902
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)