Ligand profile

ZINC101052593

Virtual-screening candidate from ZINC.

Bound to: VK055_1259 — glycosyl hydrolases 18 family protein

Via homolog UniProt Q9D7Q1 Formula C₂₈H₂₅N₅O₃
Tanimoto 0.87
Mol. weight 479.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC101052593
UniProt (similar protein)
Q9D7Q1
Tanimoto
0.873
Target protein
VK055_1259

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 479.54 Da
LogP (Crippen) 3.68
H-bond donors 2
H-bond acceptors 7
TPSA 101.48 Ų
Rotatable bonds 6
Aromatic rings 5 / 5
Heavy atoms 36
Fraction sp³ C 0.14
Formula C₂₈H₂₅N₅O₃

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 101.5
  • −1 ≤ LogP ≤ 5 3.68
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 479.5
  • LogP ≤ 5 3.68
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 101.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(Cn2c(=N)c(C(=O)N[C@@H](C)c3ccccc3)cc3c(=O)n4ccccc4nc32)cc1
InChI 
InChI=1S/C28H25N5O3/c1-18(20-8-4-3-5-9-20)30-27(34)22-16-23-26(31-24-10-6-7-15-32(24)28(23)35)33(25(22)29)17-19-11-13-21(36-2)14-12-19/h3-16,18,29H,17H2,1-2H3,(H,30,34)/t18-/m0/s1
InChIKey 
XLAAADJLKCRFQP-SFHVURJKSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL4549449
Homolog
Q9D7Q1

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)