Ligand profile

ZINC95648

Virtual-screening candidate from ZINC.

Bound to: VK055_1025 — putative O-METHYLTRANSFERASE

Via homolog UniProt P22734-2 Formula C₁₉H₁₂O₃
Tanimoto 0.71
Mol. weight 288.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95648
UniProt (similar protein)
P22734-2
Tanimoto
0.711
Target protein
VK055_1025

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 288.30 Da
LogP (Crippen) 4.32
H-bond donors 1
H-bond acceptors 3
TPSA 50.44 Ų
Rotatable bonds 1
Aromatic rings 4 / 4
Heavy atoms 22
Fraction sp³ C 0.00
Formula C₁₉H₁₂O₃

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 50.4
  • −1 ≤ LogP ≤ 5 4.32
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 288.3
  • LogP ≤ 5 4.32
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 50.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1cc(-c2ccccc2)c2ccc3c(O)cccc3c2o1
InChI 
InChI=1S/C19H12O3/c20-17-8-4-7-14-13(17)9-10-15-16(11-18(21)22-19(14)15)12-5-2-1-3-6-12/h1-11,20H
InChIKey 
GCLKINTZGHUHSF-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)