Ligand profile

ZINC90741911

Virtual-screening candidate from ZINC.

Bound to: VK055_4855 — naphthoate synthase

Via homolog UniProt P9WNP5 Formula C₈H₁₈N₂O₃S
Tanimoto 0.56
Mol. weight 222.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC90741911
UniProt (similar protein)
P9WNP5
Tanimoto
0.562
Target protein
VK055_4855

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 222.31 Da
LogP (Crippen) -0.44
H-bond donors 2
H-bond acceptors 4
TPSA 69.64 Ų
Rotatable bonds 5
Aromatic rings 0 / 1
Heavy atoms 14
Fraction sp³ C 1.00
Formula C₈H₁₈N₂O₃S

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 -0.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 222.3
  • LogP ≤ 5 -0.44
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 69.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(O)CCCCN1CCNCC1
InChI 
InChI=1S/C8H18N2O3S/c11-14(12,13)8-2-1-5-10-6-3-9-4-7-10/h9H,1-8H2,(H,11,12,13)
InChIKey 
UEQSIPCUCFAQQV-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)