Ligand profile

ZINC22047773

Virtual-screening candidate from ZINC.

Bound to: VK055_0697 — guanine deaminase

Via homolog UniProt Q9Y2T3 Formula C₁₁H₁₆N₆O₄
Tanimoto 0.84
Mol. weight 296.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22047773
UniProt (similar protein)
Q9Y2T3
Tanimoto
0.843
Target protein
VK055_0697

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 296.29 Da
LogP (Crippen) -1.43
H-bond donors 3
H-bond acceptors 9
TPSA 151.14 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.45
Formula C₁₁H₁₆N₆O₄

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 151.1
  • −1 ≤ LogP ≤ 5 -1.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 296.3
  • LogP ≤ 5 -1.43
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 151.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21
InChI 
InChI=1S/C11H16N6O4/c1-6(12)10(19)21-3-2-20-5-17-4-14-7-8(17)15-11(13)16-9(7)18/h4,6H,2-3,5,12H2,1H3,(H3,13,15,16,18)/t6-/m0/s1
InChIKey 
MUIRAGHHRGAJMO-LURJTMIESA-N

Provenance

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

Method
LigQ nearest_k
Query
TXC
Homolog
Q9Y2T3

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_0697.

PDB 3

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

Ligand PDB entry

ChEMBL 3

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)