Ligand profile

ZINC37472008

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 C₁₁H₁₇NO₃
Tanimoto 0.57
Mol. weight 211.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC37472008
UniProt (similar protein)
P09546
Tanimoto
0.571
Target protein
VK055_1436

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 211.26 Da
LogP (Crippen) 1.16
H-bond donors 2
H-bond acceptors 2
TPSA 66.40 Ų
Rotatable bonds 3
Aromatic rings 0 / 2
Heavy atoms 15
Fraction sp³ C 0.82
Formula C₁₁H₁₇NO₃

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 1.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 211.3
  • LogP ≤ 5 1.16
  • 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)C2CC2)CC1
InChI 
InChI=1S/C11H17NO3/c13-10(7-1-2-7)12-9-5-3-8(4-6-9)11(14)15/h7-9H,1-6H2,(H,12,13)(H,14,15)
InChIKey 
XPLDBTPGLAZMTR-UHFFFAOYSA-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)