Ligand profile

ZINC2325704365

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P09546 Formula C₁₄H₂₂O₄
Tanimoto 0.80
Mol. weight 254.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2325704365
UniProt (similar protein)
P09546
Tanimoto
0.800
Target protein
VK055_1436

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 254.33 Da
LogP (Crippen) 2.77
H-bond donors 2
H-bond acceptors 2
TPSA 74.60 Ų
Rotatable bonds 3
Aromatic rings 0 / 2
Heavy atoms 18
Fraction sp³ C 0.86
Formula C₁₄H₂₂O₄

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 74.6
  • −1 ≤ LogP ≤ 5 2.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 254.3
  • LogP ≤ 5 2.77
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)[C@H]1CC[C@H]([C@H]2CC[C@H](C(=O)O)CC2)CC1
InChI 
InChI=1S/C14H22O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h9-12H,1-8H2,(H,15,16)(H,17,18)/t9-,10-,11-,12-
InChIKey 
UZXIJHSJEKWJHP-NQYKUJLISA-N

Provenance

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

Method
LigQ sequence
Query
ZPJ
Homolog
P09546

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 17

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)