Ligand profile

ZINC2560984

Virtual-screening candidate from ZINC.

Bound to: KP13_04607 — 4-hydroxy-2-oxovalerate aldolase

Via homolog UniProt Q8F3Q1 Formula C₁₀H₁₈N₂O₅
Tanimoto 0.55
Mol. weight 246.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2560984
UniProt (similar protein)
Q8F3Q1
Tanimoto
0.548
Target protein
KP13_04607

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 246.26 Da
LogP (Crippen) -0.60
H-bond donors 4
H-bond acceptors 4
TPSA 129.72 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.70
Formula C₁₀H₁₈N₂O₅

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 129.7
  • −1 ≤ LogP ≤ 5 -0.60
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 246.3
  • LogP ≤ 5 -0.60
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 129.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChI 
InChI=1S/C10H18N2O5/c1-3-5(2)8(11)9(15)12-6(10(16)17)4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t5-,6+,8-/m1/s1
InChIKey 
WKXVAXOSIPTXEC-GKROBHDKSA-N

Provenance

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

Method
LigQ nearest_k
Query
ILE
Homolog
Q8F3Q1

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_04607.

PDB 5

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

Ligand PDB entry

ZINC 45

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

Compound Similarity (Tanimoto)