Ligand profile

ZINC196899382

Virtual-screening candidate from ZINC.

Bound to: KP13_01017 — Lysine-arginine-ornithine-binding periplasmic protein

Via homolog UniProt Q83E49 Formula C₇H₁₁F₃N₂O₃
Tanimoto 0.59
Mol. weight 228.17 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC196899382
UniProt (similar protein)
Q83E49
Tanimoto
0.588
Target protein
KP13_01017

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 228.17 Da
LogP (Crippen) -0.14
H-bond donors 3
H-bond acceptors 3
TPSA 92.42 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.71
Formula C₇H₁₁F₃N₂O₃

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 -0.14
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 228.2
  • LogP ≤ 5 -0.14
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 92.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H](CCCNC(=O)C(F)(F)F)C(=O)O
InChI 
InChI=1S/C7H11F3N2O3/c8-7(9,10)6(15)12-3-1-2-4(11)5(13)14/h4H,1-3,11H2,(H,12,15)(H,13,14)/t4-/m0/s1
InChIKey 
BEEAVYYIFAMIIT-BYPYZUCNSA-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
Q83E49

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_01017.

PDB 8

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)