Ligand profile

ZINC4089897

Virtual-screening candidate from ZINC.

Bound to: KP13_03194 — Phosphinothricin N-acetyltransferase

Via homolog UniProt Q88LK7 Formula C₁₁H₂₂NO₆P
Tanimoto 0.53
Mol. weight 295.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4089897
UniProt (similar protein)
Q88LK7
Tanimoto
0.528
Target protein
KP13_03194

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 295.27 Da
LogP (Crippen) 0.81
H-bond donors 4
H-bond acceptors 4
TPSA 137.92 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 19
Fraction sp³ C 0.82
Formula C₁₁H₂₂NO₆P

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 137.9
  • −1 ≤ LogP ≤ 5 0.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 295.3
  • LogP ≤ 5 0.81
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 137.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C[C@@H](C[P@](=O)(O)CC[C@H](N)C(=O)O)C(=O)O
InChI 
InChI=1S/C11H22NO6P/c1-7(2)5-8(10(13)14)6-19(17,18)4-3-9(12)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t8-,9-/m0/s1
InChIKey 
MVTVFTONAGBZEB-IUCAKERBSA-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)