Ligand profile

ZINC25757988

Virtual-screening candidate from ZINC.

Bound to: VK055_4575 — diguanylate cyclase domain protein

Via homolog UniProt Q9X2A8 Formula C₁₀H₁₁N₄O₈P
Tanimoto 0.64
Mol. weight 346.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC25757988
UniProt (similar protein)
Q9X2A8
Tanimoto
0.641
Target protein
VK055_4575

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 346.19 Da
LogP (Crippen) -1.40
H-bond donors 4
H-bond acceptors 10
TPSA 169.02 Ų
Rotatable bonds 1
Aromatic rings 2 / 4
Heavy atoms 23
Fraction sp³ C 0.50
Formula C₁₀H₁₁N₄O₈P

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 169.0
  • −1 ≤ LogP ≤ 5 -1.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 346.2
  • LogP ≤ 5 -1.40
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 169.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1nc(O)[nH]c2c1ncn2[C@H]1O[C@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O
InChI 
InChI=1S/C10H11N4O8P/c15-5-6-3(1-20-23(18,19)22-6)21-9(5)14-2-11-4-7(14)12-10(17)13-8(4)16/h2-3,5-6,9,15H,1H2,(H,18,19)(H2,12,13,16,17)/t3-,5+,6+,9-/m0/s1
InChIKey 
AAUQFLOPCIXUSK-PXMDKTAGSA-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)