Ligand profile

ZINC13535725

Virtual-screening candidate from ZINC.

Bound to: VK055_2077 — short chain dehydrogenase family protein

Via homolog UniProt P14061 Formula C₁₅H₈O₆
Tanimoto 1.00
Mol. weight 284.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13535725
UniProt (similar protein)
P14061
Tanimoto
1.000
Target protein
VK055_2077

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 284.22 Da
LogP (Crippen) 2.81
H-bond donors 3
H-bond acceptors 6
TPSA 104.04 Ų
Rotatable bonds 0
Aromatic rings 4 / 4
Heavy atoms 21
Fraction sp³ C 0.00
Formula C₁₅H₈O₆

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 104.0
  • −1 ≤ LogP ≤ 5 2.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 284.2
  • LogP ≤ 5 2.81
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 104.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1c2c(O)cc(O)cc2oc2oc3cc(O)ccc3c12
InChI 
InChI=1S/C15H8O6/c16-6-1-2-8-10(4-6)20-15-12(8)14(19)13-9(18)3-7(17)5-11(13)21-15/h1-5,16-18H
InChIKey 
BBBAWACESCACAP-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL312186
Homolog
P14061

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_2077.

PDB 13

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

Ligand PDB entry

ChEMBL 100

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)