Ligand profile

ZINC13356583

Virtual-screening candidate from ZINC.

Bound to: KP13_00092 — 2-aminoethylphosphonate--pyruvate transaminase

Via homolog UniProt Q7PRG3 Formula C₁₁H₁₃NO₃
Tanimoto 0.82
Mol. weight 207.23 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13356583
UniProt (similar protein)
Q7PRG3
Tanimoto
0.821
Target protein
KP13_00092

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 207.23 Da
LogP (Crippen) 1.71
H-bond donors 2
H-bond acceptors 3
TPSA 80.39 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.27
Formula C₁₁H₁₃NO₃

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 80.4
  • −1 ≤ LogP ≤ 5 1.71
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 207.2
  • LogP ≤ 5 1.71
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 80.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ccccc1C(=O)CCCC(=O)O
InChI 
InChI=1S/C11H13NO3/c12-9-5-2-1-4-8(9)10(13)6-3-7-11(14)15/h1-2,4-5H,3,6-7,12H2,(H,14,15)
InChIKey 
YBVJFTZHYVKQJD-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
KY1
Homolog
Q7PRG3

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_00092.

PDB 7

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

Ligand PDB entry

ChEMBL 20

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)