Ligand profile

ZINC25725324

Virtual-screening candidate from ZINC.

Bound to: VK055_1200 — major Facilitator Superfamily protein

Via homolog UniProt Q9NRA2 Formula C₁₆H₂₄O₁₄
Tanimoto 1.00
Mol. weight 440.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC25725324
UniProt (similar protein)
Q9NRA2
Tanimoto
1.000
Target protein
VK055_1200

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 440.35 Da
LogP (Crippen) -2.09
H-bond donors 4
H-bond acceptors 10
TPSA 204.58 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 30
Fraction sp³ C 0.75
Formula C₁₆H₂₄O₁₄

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 204.6
  • −1 ≤ LogP ≤ 5 -2.09
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 440.4
  • LogP ≤ 5 -2.09
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 204.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)[C@@H]1OCCOCCO[C@@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H]1C(=O)O
InChI 
InChI=1S/C16H24O14/c17-13(18)9-10(14(19)20)29-7-3-26-4-8-30-12(16(23)24)11(15(21)22)28-6-2-25-1-5-27-9/h9-12H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t9-,10-,11-,12-/m1/s1
InChIKey 
FZERLKNAJSFDSQ-DDHJBXDOSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL2375078
Homolog
Q9NRA2

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_1200.

PDB 1

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

Ligand PDB entry

ChEMBL 30

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)