Ligand profile

ZINC5882912

Virtual-screening candidate from ZINC.

Bound to: KP13_03194 — Phosphinothricin N-acetyltransferase

Via homolog UniProt Q88LK7 Formula C₁₁H₂₂N₃O₆P
Tanimoto 0.60
Mol. weight 323.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5882912
UniProt (similar protein)
Q88LK7
Tanimoto
0.600
Target protein
KP13_03194

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 323.29 Da
LogP (Crippen) -1.30
H-bond donors 5
H-bond acceptors 5
TPSA 158.82 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 21
Fraction sp³ C 0.73
Formula C₁₁H₂₂N₃O₆P

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 158.8
  • −1 ≤ LogP ≤ 5 -1.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 323.3
  • LogP ≤ 5 -1.30
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 158.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](N)CC[P@](C)(=O)O)C(=O)O
InChI 
InChI=1S/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/t6-,7-,8+/m0/s1
InChIKey 
GINJFDRNADDBIN-BIIVOSGPSA-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)