Ligand profile

ZINC9323350

Virtual-screening candidate from ZINC.

Bound to: VK055_5016 — putative acid phosphatase Wzb

Via homolog UniProt P24666 Formula C₂₆H₂₄N₂O₄
Tanimoto 0.81
Mol. weight 428.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9323350
UniProt (similar protein)
P24666
Tanimoto
0.806
Target protein
VK055_5016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 428.49 Da
LogP (Crippen) 4.68
H-bond donors 1
H-bond acceptors 4
TPSA 67.87 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 32
Fraction sp³ C 0.15
Formula C₂₆H₂₄N₂O₄

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 67.9
  • −1 ≤ LogP ≤ 5 4.68
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 428.5
  • LogP ≤ 5 4.68
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 67.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccccc1
InChI 
InChI=1S/C26H24N2O4/c1-18-8-10-19(11-9-18)16-28-25(29)22(27-26(28)30)14-21-12-13-23(24(15-21)31-2)32-17-20-6-4-3-5-7-20/h3-15H,16-17H2,1-2H3,(H,27,30)/b22-14+
InChIKey 
SOXZLPGAUPGCKT-HYARGMPZSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL5438848
Homolog
P24666

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_5016.

PDB 11

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)