Ligand profile

ZINC95461505

Virtual-screening candidate from ZINC.

Bound to: KP13_05482 — Hydantoin racemase

Via homolog UniProt A6T9E8 Formula C₉H₁₂N₂O₄
Tanimoto 0.50
Mol. weight 212.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95461505
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 212.20 Da
LogP (Crippen) -0.30
H-bond donors 2
H-bond acceptors 4
TPSA 84.50 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 15
Fraction sp³ C 0.44
Formula C₉H₁₂N₂O₄

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 84.5
  • −1 ≤ LogP ≤ 5 -0.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 212.2
  • LogP ≤ 5 -0.30
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 84.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C=C/COC(=O)C[C@@H]1NC(=O)NC1=O
InChI 
InChI=1S/C9H12N2O4/c1-2-3-4-15-7(12)5-6-8(13)11-9(14)10-6/h2-3,6H,4-5H2,1H3,(H2,10,11,13,14)/b3-2+/t6-/m0/s1
InChIKey 
ZKSYKXJOXCBSPQ-SZKDQXIBSA-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)