Ligand profile

ZINC56874837

Virtual-screening candidate from ZINC.

Bound to: KP13_03194 — Phosphinothricin N-acetyltransferase

Via homolog UniProt Q88LK7 Formula C₇H₁₄NO₅P
Tanimoto 0.52
Mol. weight 223.16 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC56874837
UniProt (similar protein)
Q88LK7
Tanimoto
0.515
Target protein
KP13_03194

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 223.16 Da
LogP (Crippen) -0.13
H-bond donors 3
H-bond acceptors 3
TPSA 103.70 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.71
Formula C₇H₁₄NO₅P

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 103.7
  • −1 ≤ LogP ≤ 5 -0.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 223.2
  • LogP ≤ 5 -0.13
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 103.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@@H](CC[P@](C)(=O)O)C(=O)O
InChI 
InChI=1S/C7H14NO5P/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)/t6-/m0/s1
InChIKey 
VZVQOWUYAAWBCP-LURJTMIESA-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)