Ligand profile

ZINC37586180

Virtual-screening candidate from ZINC.

Bound to: VK055_2227 — pyrroline-5-carboxylate reductase

Via homolog UniProt P32322 Formula C₁₂H₁₉NO₄
Tanimoto 0.53
Mol. weight 241.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC37586180
UniProt (similar protein)
P32322
Tanimoto
0.531
Target protein
VK055_2227

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 241.29 Da
LogP (Crippen) 1.02
H-bond donors 1
H-bond acceptors 3
TPSA 66.84 Ų
Rotatable bonds 4
Aromatic rings 0 / 2
Heavy atoms 17
Fraction sp³ C 0.83
Formula C₁₂H₁₉NO₄

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 66.8
  • −1 ≤ LogP ≤ 5 1.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 241.3
  • LogP ≤ 5 1.02
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 66.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CN(C(=O)[C@@H]1CCCO1)C1CCCC1
InChI 
InChI=1S/C12H19NO4/c14-11(15)8-13(9-4-1-2-5-9)12(16)10-6-3-7-17-10/h9-10H,1-8H2,(H,14,15)/t10-/m0/s1
InChIKey 
WGFCLXNGOXCXKG-JTQLQIEISA-N

Provenance

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

Method
LigQ nearest_k
Query
TFB
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)