Ligand profile

AWQ

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

Bound to: KP13_01706 — Porphobilinogen deaminase

Via homolog PDB 5ov6 UniProt Q8GCA8 Formula C₁₁H₁₅NO₄
Mol. weight 225.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
AWQ
PDB
5ov6
UniProt (similar protein)
Q8GCA8
Target protein
KP13_01706

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 225.24 Da
LogP (Crippen) 1.28
H-bond donors 3
H-bond acceptors 2
TPSA 90.39 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.45
Formula C₁₁H₁₅NO₄

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 90.4
  • −1 ≤ LogP ≤ 5 1.28
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 225.2
  • LogP ≤ 5 1.28
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 90.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(c(c([nH]1)C)CC(=O)O)CCC(=O)O
InChI 
InChI=1S/C11H15NO4/c1-6-8(3-4-10(13)14)9(5-11(15)16)7(2)12-6/h12H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKey 
KJONRYZJTCYQHI-UHFFFAOYSA-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
PF01379' 'PF03900

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_01706.

PDB 5

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

Ligand PDB entry

ZINC 1

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

Compound Similarity (Tanimoto)