Ligand profile

ZINC48688137

Virtual-screening candidate from ZINC.

Bound to: KP13_05482 — Hydantoin racemase

Via homolog UniProt A6T9E8 Formula C₁₃H₂₁N₃O₃
Tanimoto 0.50
Mol. weight 267.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC48688137
UniProt (similar protein)
A6T9E8
Tanimoto
0.500
Target protein
KP13_05482

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 267.33 Da
LogP (Crippen) 0.77
H-bond donors 2
H-bond acceptors 3
TPSA 78.51 Ų
Rotatable bonds 3
Aromatic rings 0 / 2
Heavy atoms 19
Fraction sp³ C 0.77
Formula C₁₃H₂₁N₃O₃

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 0.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 267.3
  • LogP ≤ 5 0.77
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 78.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C(=O)C[C@@H]1NC(=O)NC1=O)C1CCCCCC1
InChI 
InChI=1S/C13H21N3O3/c1-16(9-6-4-2-3-5-7-9)11(17)8-10-12(18)15-13(19)14-10/h9-10H,2-8H2,1H3,(H2,14,15,18,19)/t10-/m0/s1
InChIKey 
MNXDZMOZYWFDAH-JTQLQIEISA-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)