Ligand profile

ZINC39645969

Virtual-screening candidate from ZINC.

Bound to: VK055_4348 — hypothetical protein

Via homolog UniProt Q8TBC4 Formula C₁₉H₂₂N₆O₄
Tanimoto 0.62
Mol. weight 398.42 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC39645969
UniProt (similar protein)
Q8TBC4
Tanimoto
0.622
Target protein
VK055_4348

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 398.42 Da
LogP (Crippen) 0.12
H-bond donors 5
H-bond acceptors 10
TPSA 151.57 Ų
Rotatable bonds 4
Aromatic rings 3 / 5
Heavy atoms 29
Fraction sp³ C 0.42
Formula C₁₉H₂₂N₆O₄

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 151.6
  • −1 ≤ LogP ≤ 5 0.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 398.4
  • LogP ≤ 5 0.12
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 151.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(N[C@H]2CCc3ccccc32)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChI 
InChI=1S/C19H22N6O4/c20-19-23-16(22-11-6-5-9-3-1-2-4-10(9)11)13-17(24-19)25(8-21-13)18-15(28)14(27)12(7-26)29-18/h1-4,8,11-12,14-15,18,26-28H,5-7H2,(H3,20,22,23,24)/t11-,12+,14+,15+,18+/m0/s1
InChIKey 
HLFDVZFZEVPTBP-URQYDQELSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL2017005
Homolog
Q8TBC4

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_4348.

PDB 10

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 31

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)