Ligand profile

ZINC9152459

Virtual-screening candidate from ZINC.

Bound to: VK055_5016 — putative acid phosphatase Wzb

Via homolog UniProt P24666 Formula C₂₇H₂₆N₆O₂S
Tanimoto 1.00
Mol. weight 498.61 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9152459
UniProt (similar protein)
P24666
Tanimoto
1.000
Target protein
VK055_5016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 498.61 Da
LogP (Crippen) 4.19
H-bond donors 1
H-bond acceptors 8
TPSA 92.49 Ų
Rotatable bonds 6
Aromatic rings 5 / 6
Heavy atoms 36
Fraction sp³ C 0.22
Formula C₂₇H₂₆N₆O₂S

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 92.5
  • −1 ≤ LogP ≤ 5 4.19
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 498.6
  • LogP ≤ 5 4.19
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 92.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(c1ccccc1)c1nnn2c1nc(NC1CCN(Cc3ccccc3)CC1)c1ccccc12
InChI 
InChI=1S/C27H26N6O2S/c34-36(35,22-11-5-2-6-12-22)27-26-29-25(23-13-7-8-14-24(23)33(26)31-30-27)28-21-15-17-32(18-16-21)19-20-9-3-1-4-10-20/h1-14,21H,15-19H2,(H,28,29)
InChIKey 
MJBXKUSBMWNPHV-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
CHEMBL1471706
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)