Ligand profile

ZINC34036729

Virtual-screening candidate from ZINC.

Bound to: VK055_0697 — guanine deaminase

Via homolog UniProt Q9Y2T3 Formula C₂₁H₂₆N₆O₆
Tanimoto 0.64
Mol. weight 458.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34036729
UniProt (similar protein)
Q9Y2T3
Tanimoto
0.642
Target protein
VK055_0697

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 458.48 Da
LogP (Crippen) 1.17
H-bond donors 3
H-bond acceptors 10
TPSA 163.45 Ų
Rotatable bonds 10
Aromatic rings 3 / 3
Heavy atoms 33
Fraction sp³ C 0.38
Formula C₂₁H₂₆N₆O₆

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 163.4
  • −1 ≤ LogP ≤ 5 1.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 458.5
  • LogP ≤ 5 1.17
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 163.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21
InChI 
InChI=1S/C21H26N6O6/c1-13(2)15(24-21(30)33-10-14-6-4-3-5-7-14)19(29)32-9-8-31-12-27-11-23-16-17(27)25-20(22)26-18(16)28/h3-7,11,13,15H,8-10,12H2,1-2H3,(H,24,30)(H3,22,25,26,28)/t15-/m0/s1
InChIKey 
ZQSUAJRZJTUOEA-HNNXBMFYSA-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)