Ligand profile

ZINC1530138

Virtual-screening candidate from ZINC.

Bound to: KP13_05459 — L-Ala-D/L-Glu epimerase

Via homolog UniProt Q81IL5 Formula C₉H₁₉N₃O₃
Tanimoto 0.81
Mol. weight 217.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1530138
UniProt (similar protein)
Q81IL5
Tanimoto
0.806
Target protein
KP13_05459

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 217.27 Da
LogP (Crippen) -0.97
H-bond donors 4
H-bond acceptors 4
TPSA 118.44 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.78
Formula C₉H₁₉N₃O₃

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 118.4
  • −1 ≤ LogP ≤ 5 -0.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 217.3
  • LogP ≤ 5 -0.97
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 118.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCCC[C@H](NC(=O)CCN)C(=O)O
InChI 
InChI=1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKey 
PLDCWKCPEXNWJH-ZETCQYMHSA-N

Provenance

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

Method
LigQ nearest_k
Query
NSK
Homolog
Q81IL5

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_05459.

PDB 4

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)