Ligand profile

ZINC2288831

Virtual-screening candidate from ZINC.

Bound to: VK055_4780 — cytidine and deoxycytidylate deaminase zinc-binding region family protein

Via homolog UniProt A0QY90 Formula C₁₂H₁₂N₁₀
Tanimoto 0.75
Mol. weight 296.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2288831
UniProt (similar protein)
A0QY90
Tanimoto
0.750
Target protein
VK055_4780

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 296.30 Da
LogP (Crippen) -0.28
H-bond donors 4
H-bond acceptors 10
TPSA 181.42 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.00
Formula C₁₂H₁₂N₁₀

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 181.4
  • −1 ≤ LogP ≤ 5 -0.28
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 296.3
  • LogP ≤ 5 -0.28
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 181.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(N)nc(-c2ccc(-c3nc(N)nc(N)n3)cc2)n1
InChI 
InChI=1S/C12H12N10/c13-9-17-7(18-10(14)21-9)5-1-2-6(4-3-5)8-19-11(15)22-12(16)20-8/h1-4H,(H4,13,14,17,18,21)(H4,15,16,19,20,22)
InChIKey 
CZOKMCRBEJFLLS-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
BZE
Homolog
A0QY90

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_4780.

PDB 12

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)