Ligand profile

ZINC8845307

Virtual-screening candidate from ZINC.

Bound to: VK055_1259 — glycosyl hydrolases 18 family protein

Via homolog UniProt Q11174 Formula C₂₅H₂₂N₄O₄
Tanimoto 0.87
Mol. weight 442.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8845307
UniProt (similar protein)
Q11174
Tanimoto
0.868
Target protein
VK055_1259

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 442.48 Da
LogP (Crippen) 3.94
H-bond donors 2
H-bond acceptors 6
TPSA 100.57 Ų
Rotatable bonds 6
Aromatic rings 4 / 5
Heavy atoms 33
Fraction sp³ C 0.16
Formula C₂₅H₂₂N₄O₄

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 100.6
  • −1 ≤ LogP ≤ 5 3.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 442.5
  • LogP ≤ 5 3.94
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 100.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OC
InChI 
InChI=1S/C25H22N4O4/c1-32-19-10-9-16(12-20(19)33-2)24-21-22(17-7-3-4-8-18(17)30)27-28-23(21)25(31)29(24)14-15-6-5-11-26-13-15/h3-13,24,30H,14H2,1-2H3,(H,27,28)/t24-/m0/s1
InChIKey 
HEJZXLHPYFUKSI-DEOSSOPVSA-N

Provenance

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

Method
LigQ nearest_k
Query
EA9
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)