Ligand profile

2AL

Ligand co-crystallized with this exact protein (Protein Data Bank).

Bound to: KP13_05482 — Hydantoin racemase

Direct evidence PDB 3qvk UniProt A6T9E8 Formula C₄H₄N₄O₃
Mol. weight 156.10 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
2AL
PDB
3qvk
UniProt (this protein)
A6T9E8
Target protein
KP13_05482

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 156.10 Da
LogP (Crippen) -1.70
H-bond donors 3
H-bond acceptors 3
TPSA 113.65 Ų
Rotatable bonds 0
Aromatic rings 0 / 1
Heavy atoms 11
Fraction sp³ C 0.00
Formula C₄H₄N₄O₃

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 113.6
  • −1 ≤ LogP ≤ 5 -1.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 156.1
  • LogP ≤ 5 -1.70
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 113.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1(=O)C(=NC(=O)N1)NC(=O)N
InChI 
InChI=1S/C4H4N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h(H4,5,6,7,8,9,10,11)
InChIKey 
MFAONEQLPARJAO-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF01177

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 1

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

Ligand PDB entry

ZINC 36

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

Compound Similarity (Tanimoto)