Ligand profile

ZINC205730915

Virtual-screening candidate from ZINC.

Bound to: VK055_1486 — putative carrier/transport protein substrate/modulator of FtsH-mediated proteolysis

Via homolog UniProt P55061 Formula C₂₆H₃₈O₆
Tanimoto 0.61
Mol. weight 446.58 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC205730915
UniProt (similar protein)
P55061
Tanimoto
0.614
Target protein
VK055_1486

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 446.58 Da
LogP (Crippen) 2.95
H-bond donors 3
H-bond acceptors 6
TPSA 104.06 Ų
Rotatable bonds 6
Aromatic rings 0 / 4
Heavy atoms 32
Fraction sp³ C 0.77
Formula C₂₆H₃₈O₆

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 104.1
  • −1 ≤ LogP ≤ 5 2.95
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 446.6
  • LogP ≤ 5 2.95
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 104.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCC(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChI 
InChI=1S/C26H38O6/c1-6-7-8-9-19(28)32-23-14(2)12-25-15(3)10-18-20(24(18,4)5)17(22(25)30)11-16(13-27)21(29)26(23,25)31/h11-12,15,17-18,20-21,23,27,29,31H,6-10,13H2,1-5H3/t15-,17+,18-,20+,21-,23+,25+,26+/m1/s1
InChIKey 
LYWIFBNBLVOVKN-FOJFYXSBSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL5591567
Homolog
P55061

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_1486.

ChEMBL 5

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 8

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)