Ligand profile

ZINC8845432

Virtual-screening candidate from ZINC.

Bound to: VK055_1259 — glycosyl hydrolases 18 family protein

Via homolog UniProt Q11174 Formula C₂₆H₂₂N₄O₃
Tanimoto 0.82
Mol. weight 438.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8845432
UniProt (similar protein)
Q11174
Tanimoto
0.818
Target protein
VK055_1259

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 438.49 Da
LogP (Crippen) 4.49
H-bond donors 2
H-bond acceptors 5
TPSA 91.34 Ų
Rotatable bonds 7
Aromatic rings 4 / 5
Heavy atoms 33
Fraction sp³ C 0.12
Formula C₂₆H₂₂N₄O₃

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 91.3
  • −1 ≤ LogP ≤ 5 4.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 438.5
  • LogP ≤ 5 4.49
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 91.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1
InChI 
InChI=1S/C26H22N4O3/c1-2-14-33-19-11-9-18(10-12-19)25-22-23(20-7-3-4-8-21(20)31)28-29-24(22)26(32)30(25)16-17-6-5-13-27-15-17/h2-13,15,25,31H,1,14,16H2,(H,28,29)/t25-/m0/s1
InChIKey 
DZKIRABXOOFVAA-VWLOTQADSA-N

Provenance

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

Method
LigQ nearest_k
Query
EAF
Homolog
Q11174

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_1259.

PDB 5

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)