Ligand profile

ZINC41042309

Virtual-screening candidate from ZINC.

Bound to: KP13_02854 — Putrescine aminotransferase

Via homolog UniProt P04181 Formula C₉H₈F₃NO₂
Tanimoto 0.55
Mol. weight 219.16 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC41042309
UniProt (similar protein)
P04181
Tanimoto
0.545
Target protein
KP13_02854

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 219.16 Da
LogP (Crippen) 1.99
H-bond donors 1
H-bond acceptors 3
TPSA 52.32 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.22
Formula C₉H₈F₃NO₂

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 52.3
  • −1 ≤ LogP ≤ 5 1.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 219.2
  • LogP ≤ 5 1.99
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 52.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1cccc(C(=O)OCC(F)(F)F)c1
InChI 
InChI=1S/C9H8F3NO2/c10-9(11,12)5-15-8(14)6-2-1-3-7(13)4-6/h1-4H,5,13H2
InChIKey 
ZJHSWKNJGXDPLB-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
GAB
Homolog
P04181

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_02854.

PDB 13

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

Ligand PDB entry

ChEMBL 4

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)