Ligand profile

ZINC30730192

Virtual-screening candidate from ZINC.

Bound to: VK055_3518 — gpsA

Via homolog UniProt P90551 Formula C₁₈H₃₆O₄
Tanimoto 0.71
Mol. weight 316.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC30730192
UniProt (similar protein)
P90551
Tanimoto
0.708
Target protein
VK055_3518

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 316.48 Da
LogP (Crippen) 4.27
H-bond donors 3
H-bond acceptors 3
TPSA 77.76 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 22
Fraction sp³ C 0.94
Formula C₁₈H₃₆O₄

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 77.8
  • −1 ≤ LogP ≤ 5 4.27
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 316.5
  • LogP ≤ 5 4.27
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 77.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC(=O)O
InChI 
InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m0/s1
InChIKey 
VACHUYIREGFMSP-IRXDYDNUSA-N

Provenance

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

Method
LigQ nearest_k
Query
PLM
Homolog
P90551

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_3518.

PDB 12

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)