Ligand profile

ZINC1722125

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q81IL5 Formula C₇H₁₅N₅O₃
Tanimoto 0.69
Mol. weight 217.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1722125
UniProt (similar protein)
Q81IL5
Tanimoto
0.694
Target protein
KP13_05459

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 217.23 Da
LogP (Crippen) -1.63
H-bond donors 6
H-bond acceptors 3
TPSA 154.32 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.57
Formula C₇H₁₅N₅O₃

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 154.3
  • −1 ≤ LogP ≤ 5 -1.63
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 217.2
  • LogP ≤ 5 -1.63
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 154.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N=C(N)NCCC[C@H](NC(N)=O)C(=O)O
InChI 
InChI=1S/C7H15N5O3/c8-6(9)11-3-1-2-4(5(13)14)12-7(10)15/h4H,1-3H2,(H,13,14)(H4,8,9,11)(H3,10,12,15)/t4-/m0/s1
InChIKey 
GNRVMKVZOPHHAO-BYPYZUCNSA-N

Provenance

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

Method
LigQ nearest_k
Query
SUG
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)