Ligand profile

ZINC100104443

Virtual-screening candidate from ZINC.

Bound to: VK055_1076 — zinc-binding dehydrogenase family protein

Via homolog UniProt Q9SV68 Formula C₁₆H₂₆O₄
Tanimoto 0.54
Mol. weight 282.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100104443
UniProt (similar protein)
Q9SV68
Tanimoto
0.543
Target protein
VK055_1076

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 282.38 Da
LogP (Crippen) 4.35
H-bond donors 2
H-bond acceptors 3
TPSA 66.76 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 0.56
Formula C₁₆H₂₆O₄

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 66.8
  • −1 ≤ LogP ≤ 5 4.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 282.4
  • LogP ≤ 5 4.35
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 66.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC/C=C\C[C@@H](/C=C/C=C\CCCCCC(=O)O)OO
InChI 
InChI=1S/C16H26O4/c1-2-3-9-12-15(20-19)13-10-7-5-4-6-8-11-14-16(17)18/h3,5,7,9-10,13,15,19H,2,4,6,8,11-12,14H2,1H3,(H,17,18)/b7-5-,9-3-,13-10+/t15-/m0/s1
InChIKey 
QGFJJRVMZCFGTD-FYXZBIJLSA-N

Provenance

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

Method
LigQ nearest_k
Query
KZH
Homolog
Q9SV68

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_1076.

PDB 9

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)