Ligand profile

ZINC77293009

Virtual-screening candidate from ZINC.

Bound to: VK055_0697 — guanine deaminase

Via homolog UniProt Q9Y2T3 Formula C₁₀H₁₅N₅O₅
Tanimoto 0.60
Mol. weight 285.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC77293009
UniProt (similar protein)
Q9Y2T3
Tanimoto
0.596
Target protein
VK055_0697

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 285.26 Da
LogP (Crippen) -2.00
H-bond donors 4
H-bond acceptors 9
TPSA 148.51 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.50
Formula C₁₀H₁₅N₅O₅

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 148.5
  • −1 ≤ LogP ≤ 5 -2.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 285.3
  • LogP ≤ 5 -2.00
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 148.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc2c(ncn2COCOC(CO)CO)c(=O)[nH]1
InChI 
InChI=1S/C10H15N5O5/c11-10-13-8-7(9(18)14-10)12-3-15(8)4-19-5-20-6(1-16)2-17/h3,6,16-17H,1-2,4-5H2,(H3,11,13,14,18)
InChIKey 
ZHFLSEDNYVWUNJ-UHFFFAOYSA-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)