Ligand profile

ZINC2138391

Virtual-screening candidate from ZINC.

Bound to: KP13_03194 — Phosphinothricin N-acetyltransferase

Via homolog UniProt Q88LK7 Formula C₁₂H₁₈NO₄P
Tanimoto 0.50
Mol. weight 271.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2138391
UniProt (similar protein)
Q88LK7
Tanimoto
0.500
Target protein
KP13_03194

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 271.25 Da
LogP (Crippen) 1.30
H-bond donors 3
H-bond acceptors 3
TPSA 100.62 Ų
Rotatable bonds 7
Aromatic rings 1 / 1
Heavy atoms 18
Fraction sp³ C 0.42
Formula C₁₂H₁₈NO₄P

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 100.6
  • −1 ≤ LogP ≤ 5 1.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 271.3
  • LogP ≤ 5 1.30
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 100.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H](CC[P@@](=O)(O)CCc1ccccc1)C(=O)O
InChI 
InChI=1S/C12H18NO4P/c13-11(12(14)15)7-9-18(16,17)8-6-10-4-2-1-3-5-10/h1-5,11H,6-9,13H2,(H,14,15)(H,16,17)/t11-/m1/s1
InChIKey 
RFYONBCZMGKORL-LLVKDONJSA-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)