Ligand profile

ZINC1298530

Virtual-screening candidate from ZINC.

Bound to: KP13_05482 — Hydantoin racemase

Via homolog UniProt A6T9E8 Formula C₉H₁₃N₃O₄
Tanimoto 0.53
Mol. weight 227.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1298530
UniProt (similar protein)
A6T9E8
Tanimoto
0.528
Target protein
KP13_05482

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 227.22 Da
LogP (Crippen) -1.56
H-bond donors 2
H-bond acceptors 4
TPSA 87.74 Ų
Rotatable bonds 2
Aromatic rings 0 / 2
Heavy atoms 16
Fraction sp³ C 0.67
Formula C₉H₁₃N₃O₄

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 87.7
  • −1 ≤ LogP ≤ 5 -1.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 227.2
  • LogP ≤ 5 -1.56
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 87.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1NC(=O)[C@@H](CC(=O)N2CCOCC2)N1
InChI 
InChI=1S/C9H13N3O4/c13-7(12-1-3-16-4-2-12)5-6-8(14)11-9(15)10-6/h6H,1-5H2,(H2,10,11,14,15)/t6-/m1/s1
InChIKey 
MOEWNZSTUMZZHS-ZCFIWIBFSA-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)