Ligand profile

ZINC2384794

Virtual-screening candidate from ZINC.

Bound to: KP13_03325 — Glutamate/aspartate periplasmic-binding protein

Via homolog UniProt Q8RCC4 Formula C₈H₁₃F₃N₂O₃
Tanimoto 0.53
Mol. weight 242.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2384794
UniProt (similar protein)
Q8RCC4
Tanimoto
0.528
Target protein
KP13_03325

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 242.20 Da
LogP (Crippen) 0.25
H-bond donors 3
H-bond acceptors 3
TPSA 92.42 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.75
Formula C₈H₁₃F₃N₂O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 92.4
  • −1 ≤ LogP ≤ 5 0.25
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 242.2
  • LogP ≤ 5 0.25
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 92.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O
InChI 
InChI=1S/C8H13F3N2O3/c9-8(10,11)7(16)13-4-2-1-3-5(12)6(14)15/h5H,1-4,12H2,(H,13,16)(H,14,15)/t5-/m0/s1
InChIKey 
PZZHRSVBHRVIMI-YFKPBYRVSA-N

Provenance

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

Method
LigQ nearest_k
Query
ARG
Homolog
Q8RCC4

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_03325.

PDB 2

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)