Ligand profile

ZINC4095873

Virtual-screening candidate from ZINC.

Bound to: VK055_4575 — diguanylate cyclase domain protein

Via homolog UniProt Q9X2A8 Formula C₁₀H₁₂N₅O₆P
Tanimoto 0.69
Mol. weight 329.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4095873
UniProt (similar protein)
Q9X2A8
Tanimoto
0.689
Target protein
VK055_4575

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 329.21 Da
LogP (Crippen) -0.49
H-bond donors 3
H-bond acceptors 9
TPSA 154.58 Ų
Rotatable bonds 1
Aromatic rings 2 / 4
Heavy atoms 22
Fraction sp³ C 0.50
Formula C₁₀H₁₂N₅O₆P

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 154.6
  • −1 ≤ LogP ≤ 5 -0.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 329.2
  • LogP ≤ 5 -0.49
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 154.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc2c(ncn2[C@H]2C[C@@H]3O[P@@](=O)(O)OC[C@H]3O2)c(=O)[nH]1
InChI 
InChI=1S/C10H12N5O6P/c11-10-13-8-7(9(16)14-10)12-3-15(8)6-1-4-5(20-6)2-19-22(17,18)21-4/h3-6H,1-2H2,(H,17,18)(H3,11,13,14,16)/t4-,5+,6+/m0/s1
InChIKey 
YAUQFBMBBHFWIR-KVQBGUIXSA-N

Provenance

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

Method
LigQ nearest_k
Query
C2E
Homolog
Q9X2A8

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_4575.

PDB 4

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)