Ligand profile

ZINC5561092

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q0IG34 Formula C₁₆H₁₉N₃O₂
Tanimoto 0.61
Mol. weight 285.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5561092
UniProt (similar protein)
Q0IG34
Tanimoto
0.609
Target protein
KP13_00092

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 285.35 Da
LogP (Crippen) 2.68
H-bond donors 0
H-bond acceptors 4
TPSA 59.23 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 21
Fraction sp³ C 0.44
Formula C₁₆H₁₉N₃O₂

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 59.2
  • −1 ≤ LogP ≤ 5 2.68
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 285.3
  • LogP ≤ 5 2.68
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 59.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCc1nc(-c2ccccc2)no1)N1CCCCC1
InChI 
InChI=1S/C16H19N3O2/c20-15(19-11-5-2-6-12-19)10-9-14-17-16(18-21-14)13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2
InChIKey 
PMPLWDYFFTZQRM-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
CHEMBL4744771
Homolog
Q0IG34

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)