Ligand profile

ZINC65504945

Virtual-screening candidate from ZINC.

Bound to: KP13_05482 — Hydantoin racemase

Via homolog UniProt A6T9E8 Formula C₁₃H₂₃N₃O₃
Tanimoto 0.51
Mol. weight 269.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC65504945
UniProt (similar protein)
A6T9E8
Tanimoto
0.514
Target protein
KP13_05482

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 269.34 Da
LogP (Crippen) 1.01
H-bond donors 2
H-bond acceptors 3
TPSA 78.51 Ų
Rotatable bonds 8
Aromatic rings 0 / 1
Heavy atoms 19
Fraction sp³ C 0.77
Formula C₁₃H₂₃N₃O₃

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 78.5
  • −1 ≤ LogP ≤ 5 1.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 269.3
  • LogP ≤ 5 1.01
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 78.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCN(CCCC)C(=O)C[C@H]1NC(=O)NC1=O
InChI 
InChI=1S/C13H23N3O3/c1-3-5-7-16(8-6-4-2)11(17)9-10-12(18)15-13(19)14-10/h10H,3-9H2,1-2H3,(H2,14,15,18,19)/t10-/m1/s1
InChIKey 
FIKWSXHTMIYCHW-SNVBAGLBSA-N

Provenance

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

Method
LigQ sequence
Query
5HY
Homolog
A6T9E8

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_05482.

PDB 2

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

Ligand PDB entry

ZINC 35

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

Compound Similarity (Tanimoto)