Ligand profile

IQ0

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

Bound to: VK055_2227 — pyrroline-5-carboxylate reductase

Via homolog PDB 6xp3 UniProt P32322 Formula C₆H₁₀O₂
Mol. weight 114.14 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
IQ0
PDB
6xp3
UniProt (similar protein)
P32322
Target protein
VK055_2227

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 114.14 Da
LogP (Crippen) 1.26
H-bond donors 1
H-bond acceptors 1
TPSA 37.30 Ų
Rotatable bonds 1
Aromatic rings 0 / 1
Heavy atoms 8
Fraction sp³ C 0.83
Formula C₆H₁₀O₂

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 37.3
  • −1 ≤ LogP ≤ 5 1.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 114.1
  • LogP ≤ 5 1.26
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1CCC(C1)C(=O)O
InChI 
InChI=1S/C6H10O2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2,(H,7,8)
InChIKey 
JBDSSBMEKXHSJF-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
PF03807' 'PF14748

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2227.

PDB 4

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)