Ligand profile

ZINC104393063

Virtual-screening candidate from ZINC.

Bound to: VK055_1076 — zinc-binding dehydrogenase family protein

Via homolog UniProt P42328 Formula C₁₈H₃₅NO₂
Tanimoto 0.55
Mol. weight 297.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC104393063
UniProt (similar protein)
P42328
Tanimoto
0.545
Target protein
VK055_1076

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 297.48 Da
LogP (Crippen) 4.91
H-bond donors 1
H-bond acceptors 2
TPSA 60.16 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 21
Fraction sp³ C 0.89
Formula C₁₈H₃₅NO₂

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 60.2
  • −1 ≤ LogP ≤ 5 4.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 297.5
  • LogP ≤ 5 4.91
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 60.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC(=O)CCCCCCCCCC(N)=O
InChI 
InChI=1S/C18H35NO2/c1-2-3-4-8-11-14-17(20)15-12-9-6-5-7-10-13-16-18(19)21/h2-16H2,1H3,(H2,19,21)
InChIKey 
HSCYSZJXQZAKKJ-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
BMD
Homolog
P42328

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)