Ligand profile

ZINC504786956

Virtual-screening candidate from ZINC.

Bound to: VK055_1025 — putative O-METHYLTRANSFERASE

Via homolog UniProt O88587 Formula C₁₆H₁₂Cl₂N₄O₆
Tanimoto 0.79
Mol. weight 427.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC504786956
UniProt (similar protein)
O88587
Tanimoto
0.793
Target protein
VK055_1025

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 427.20 Da
LogP (Crippen) 3.58
H-bond donors 1
H-bond acceptors 8
TPSA 138.46 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 28
Fraction sp³ C 0.19
Formula C₁₆H₁₂Cl₂N₄O₆

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 138.5
  • −1 ≤ LogP ≤ 5 3.58
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 427.2
  • LogP ≤ 5 3.58
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 138.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(-c2nc(-c3c(C)c(Cl)c(C)[n+]([O-])c3Cl)no2)cc([N+](=O)[O-])c1O
InChI 
InChI=1S/C16H12Cl2N4O6/c1-6-11(14(18)21(24)7(2)12(6)17)15-19-16(28-20-15)8-4-9(22(25)26)13(23)10(5-8)27-3/h4-5,23H,1-3H3
InChIKey 
RSMHBWYLOKTIMG-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
CHEMBL1089318
Homolog
O88587

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)