Ligand profile

ZINC37561225

Virtual-screening candidate from ZINC.

Bound to: VK055_2227 — pyrroline-5-carboxylate reductase

Via homolog UniProt P32322 Formula C₁₃H₂₁NO₃
Tanimoto 0.58
Mol. weight 239.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC37561225
UniProt (similar protein)
P32322
Tanimoto
0.583
Target protein
VK055_2227

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 239.31 Da
LogP (Crippen) 1.94
H-bond donors 2
H-bond acceptors 2
TPSA 66.40 Ų
Rotatable bonds 3
Aromatic rings 0 / 2
Heavy atoms 17
Fraction sp³ C 0.85
Formula C₁₃H₂₁NO₃

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 66.4
  • −1 ≤ LogP ≤ 5 1.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 239.3
  • LogP ≤ 5 1.94
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 66.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)C1CCC(NC(=O)C2CCCC2)CC1
InChI 
InChI=1S/C13H21NO3/c15-12(9-3-1-2-4-9)14-11-7-5-10(6-8-11)13(16)17/h9-11H,1-8H2,(H,14,15)(H,16,17)
InChIKey 
NNXYDJWKJMGXKS-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
IQ0
Homolog
P32322

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 5

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)