Ligand profile

ZINC6783285

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q81IL5 Formula C₁₀H₁₇NO₅
Tanimoto 0.68
Mol. weight 231.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6783285
UniProt (similar protein)
Q81IL5
Tanimoto
0.676
Target protein
KP13_05459

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 231.25 Da
LogP (Crippen) 0.61
H-bond donors 3
H-bond acceptors 3
TPSA 103.70 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.70
Formula C₁₀H₁₇NO₅

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 103.7
  • −1 ≤ LogP ≤ 5 0.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 231.2
  • LogP ≤ 5 0.61
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 103.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCC[C@@H](NC(=O)CCC(=O)O)C(=O)O
InChI 
InChI=1S/C10H17NO5/c1-2-3-4-7(10(15)16)11-8(12)5-6-9(13)14/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t7-/m1/s1
InChIKey 
HVHVSXVMYPKOKL-SSDOTTSWSA-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)