Ligand profile

ZINC38644880

Virtual-screening candidate from ZINC.

Bound to: VK055_4855 — naphthoate synthase

Via homolog UniProt P9WNP5 Formula C₇H₁₆N₂O₃S
Tanimoto 0.63
Mol. weight 208.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC38644880
UniProt (similar protein)
P9WNP5
Tanimoto
0.633
Target protein
VK055_4855

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 208.28 Da
LogP (Crippen) -0.83
H-bond donors 2
H-bond acceptors 4
TPSA 69.64 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 13
Fraction sp³ C 1.00
Formula C₇H₁₆N₂O₃S

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 69.6
  • −1 ≤ LogP ≤ 5 -0.83
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 208.3
  • LogP ≤ 5 -0.83
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 69.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(O)CCCN1CCNCC1
InChI 
InChI=1S/C7H16N2O3S/c10-13(11,12)7-1-4-9-5-2-8-3-6-9/h8H,1-7H2,(H,10,11,12)
InChIKey 
QGZSANLMUAESBT-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
EP1
Homolog
P9WNP5

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_4855.

PDB 12

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

Ligand PDB entry

ChEMBL 10

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)