Ligand profile

ZINC33954988

Virtual-screening candidate from ZINC.

Bound to: VK055_4787 — 47 kDa outer membrane protein

Via homolog UniProt P10384 Formula C₁₈H₃₂O₃
Tanimoto 0.72
Mol. weight 296.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC33954988
UniProt (similar protein)
P10384
Tanimoto
0.719
Target protein
VK055_4787

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 296.45 Da
LogP (Crippen) 4.86
H-bond donors 2
H-bond acceptors 2
TPSA 57.53 Ų
Rotatable bonds 14
Aromatic rings 0 / 0
Heavy atoms 21
Fraction sp³ C 0.72
Formula C₁₈H₃₂O₃

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 57.5
  • −1 ≤ LogP ≤ 5 4.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 296.5
  • LogP ≤ 5 4.86
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 57.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCC/C=C\C[C@H](O)/C=C/CCCCCCC(=O)O
InChI 
InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11-12,15,17,19H,2-7,9-10,13-14,16H2,1H3,(H,20,21)/b11-8-,15-12+/t17-/m0/s1
InChIKey 
XUDNDTZOWNNWHA-NDTUJAEZSA-N

Provenance

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

Method
LigQ nearest_k
Query
OLA
Homolog
P10384

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_4787.

PDB 3

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

Ligand PDB entry

ChEMBL 1

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)