Ligand profile

DPR

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

Bound to: VK055_1436 — putA bifunctional enzyme and transcriptional regulator PutA transcriptional repressor, Proline dehydrogenase/pyrroline-5-carboxylate dehydrogenase

Via homolog PDB 2ej6 UniProt Q5SI02 Formula C₅H₉NO₂
Mol. weight 115.13 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
DPR
PDB
2ej6
UniProt (similar protein)
Q5SI02
Target protein
VK055_1436

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 115.13 Da
LogP (Crippen) -0.18
H-bond donors 2
H-bond acceptors 2
TPSA 49.33 Ų
Rotatable bonds 1
Aromatic rings 0 / 1
Heavy atoms 8
Fraction sp³ C 0.80
Formula C₅H₉NO₂

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 49.3
  • −1 ≤ LogP ≤ 5 -0.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 115.1
  • LogP ≤ 5 -0.18
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 49.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1C[C@@H](NC1)C(=O)O
InChI 
InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
InChIKey 
ONIBWKKTOPOVIA-SCSAIBSYSA-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
PF00171

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_1436.

PDB 16

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)