Ligand profile

ZINC34275204

Virtual-screening candidate from ZINC.

Bound to: KP13_03194 — Phosphinothricin N-acetyltransferase

Via homolog UniProt Q88LK7 Formula C₇H₁₆NO₄P
Tanimoto 0.59
Mol. weight 209.18 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34275204
UniProt (similar protein)
Q88LK7
Tanimoto
0.594
Target protein
KP13_03194

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 209.18 Da
LogP (Crippen) 0.73
H-bond donors 2
H-bond acceptors 4
TPSA 89.62 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 0.86
Formula C₇H₁₆NO₄P

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 89.6
  • −1 ≤ LogP ≤ 5 0.73
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 209.2
  • LogP ≤ 5 0.73
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 89.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCO[P@](C)(=O)CC[C@H](N)C(=O)O
InChI 
InChI=1S/C7H16NO4P/c1-3-12-13(2,11)5-4-6(8)7(9)10/h6H,3-5,8H2,1-2H3,(H,9,10)/t6-,13-/m0/s1
InChIKey 
QLGXXSPTMNPHIZ-IYQDAUBNSA-N

Provenance

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

Method
LigQ nearest_k
Query
PPQ
Homolog
Q88LK7

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_03194.

PDB 4

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

Ligand PDB entry

ZINC 26

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)