Ligand profile

ZINC13827726

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P55061 Formula C₂₀H₂₈O₅
Tanimoto 0.55
Mol. weight 348.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13827726
UniProt (similar protein)
P55061
Tanimoto
0.551
Target protein
VK055_1486

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 348.44 Da
LogP (Crippen) 0.82
H-bond donors 4
H-bond acceptors 5
TPSA 97.99 Ų
Rotatable bonds 1
Aromatic rings 0 / 4
Heavy atoms 25
Fraction sp³ C 0.75
Formula C₂₀H₂₈O₅

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 98.0
  • −1 ≤ LogP ≤ 5 0.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 348.4
  • LogP ≤ 5 0.82
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 98.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=C[C@@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChI 
InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12+,13-,14+,15+,16-,19-,20-/m1/s1
InChIKey 
VEBVPUXQAPLADL-RKWQFZFUSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL4282466
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)