Ligand profile

TXC

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_0697 — guanine deaminase

Via homolog PDB 4aql UniProt Q9Y2T3 Formula C₁₃H₂₀N₆O₄
Mol. weight 324.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TXC
PDB
4aql
UniProt (similar protein)
Q9Y2T3
Target protein
VK055_0697

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 324.34 Da
LogP (Crippen) -0.80
H-bond donors 3
H-bond acceptors 9
TPSA 151.14 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.54
Formula C₁₃H₂₀N₆O₄

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 -0.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 324.3
  • LogP ≤ 5 -0.80
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 151.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)[C@@H](C(=O)OCCOCn1cnc2c1N=C(NC2=O)N)N
InChI 
InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1
InChIKey 
HDOVUKNUBWVHOX-QMMMGPOBSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF01979

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 2

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 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)