Ligand profile

ZINC406883

Virtual-screening candidate from ZINC.

Bound to: VK055_1025 — putative O-METHYLTRANSFERASE

Via homolog UniProt P22734-2 Formula C₁₅H₁₀O₄
Tanimoto 1.00
Mol. weight 254.24 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC406883
UniProt (similar protein)
P22734-2
Tanimoto
1.000
Target protein
VK055_1025

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 254.24 Da
LogP (Crippen) 2.87
H-bond donors 2
H-bond acceptors 4
TPSA 70.67 Ų
Rotatable bonds 1
Aromatic rings 3 / 3
Heavy atoms 19
Fraction sp³ C 0.00
Formula C₁₅H₁₀O₄

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 70.7
  • −1 ≤ LogP ≤ 5 2.87
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 254.2
  • LogP ≤ 5 2.87
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 70.7
PAINS Alert

Matches PAINS filter: catechol_A(92). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1cc(-c2ccccc2)c2ccc(O)c(O)c2o1
InChI 
InChI=1S/C15H10O4/c16-12-7-6-10-11(9-4-2-1-3-5-9)8-13(17)19-15(10)14(12)18/h1-8,16,18H
InChIKey 
JRVIIPJSVKTPBK-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
KOM
Homolog
P22734-2

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_1025.

PDB 11

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

Ligand PDB entry

ChEMBL 2

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)