Ligand profile

ZINC19504599

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q8F3Q1 Formula C₁₁H₂₃N₃O
Tanimoto 0.52
Mol. weight 213.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19504599
UniProt (similar protein)
Q8F3Q1
Tanimoto
0.516
Target protein
KP13_04607

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 213.32 Da
LogP (Crippen) 0.13
H-bond donors 1
H-bond acceptors 3
TPSA 49.57 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 15
Fraction sp³ C 0.91
Formula C₁₁H₂₃N₃O

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 49.6
  • −1 ≤ LogP ≤ 5 0.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 213.3
  • LogP ≤ 5 0.13
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 49.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@H](C)[C@@H](N)C(=O)N1CCN(C)CC1
InChI 
InChI=1S/C11H23N3O/c1-4-9(2)10(12)11(15)14-7-5-13(3)6-8-14/h9-10H,4-8,12H2,1-3H3/t9-,10+/m0/s1
InChIKey 
IQHLYENUVUMFMI-VHSXEESVSA-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)