Ligand profile

3AL

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_05227 — OHCU decarboxylase

Via homolog PDB 2q37 UniProt Q9LVM5 Formula C₄H₆N₄O₃
Mol. weight 158.12 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
3AL
PDB
2q37
UniProt (similar protein)
Q9LVM5
Target protein
KP13_05227

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 158.12 Da
LogP (Crippen) -2.18
H-bond donors 4
H-bond acceptors 3
TPSA 113.32 Ų
Rotatable bonds 1
Aromatic rings 0 / 1
Heavy atoms 11
Fraction sp³ C 0.25
Formula C₄H₆N₄O₃

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 113.3
  • −1 ≤ LogP ≤ 5 -2.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 158.1
  • LogP ≤ 5 -2.18
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 113.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[C@H]1(C(=O)NC(=O)N1)NC(=O)N
InChI 
InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1
InChIKey 
POJWUDADGALRAB-SFOWXEAESA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF09349

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_05227.

PDB 1

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

Ligand PDB entry