Ligand profile

ZINC35900202

Virtual-screening candidate from ZINC.

Bound to: VK055_0697 — guanine deaminase

Via homolog UniProt Q9Y2T3 Formula C₁₄H₂₀N₆O₅
Tanimoto 0.74
Mol. weight 352.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC35900202
UniProt (similar protein)
Q9Y2T3
Tanimoto
0.741
Target protein
VK055_0697

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 352.35 Da
LogP (Crippen) -1.01
H-bond donors 3
H-bond acceptors 9
TPSA 154.22 Ų
Rotatable bonds 9
Aromatic rings 2 / 2
Heavy atoms 25
Fraction sp³ C 0.50
Formula C₁₄H₂₀N₆O₅

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 154.2
  • −1 ≤ LogP ≤ 5 -1.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 352.4
  • LogP ≤ 5 -1.01
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 154.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)[C@H](NC=O)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21
InChI 
InChI=1S/C14H20N6O5/c1-8(2)9(17-6-21)13(23)25-4-3-24-7-20-5-16-10-11(20)18-14(15)19-12(10)22/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,21)(H3,15,18,19,22)/t9-/m0/s1
InChIKey 
AYGHYIMPMGWQND-VIFPVBQESA-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)