Ligand profile

ZINC35793709

Virtual-screening candidate from ZINC.

Bound to: VK055_4575 — diguanylate cyclase domain protein

Via homolog UniProt Q9X2A8 Formula C₁₀H₁₁N₆O₉P
Tanimoto 0.64
Mol. weight 390.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC35793709
UniProt (similar protein)
Q9X2A8
Tanimoto
0.642
Target protein
VK055_4575

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 390.21 Da
LogP (Crippen) -1.62
H-bond donors 4
H-bond acceptors 12
TPSA 217.95 Ų
Rotatable bonds 2
Aromatic rings 2 / 4
Heavy atoms 26
Fraction sp³ C 0.50
Formula C₁₀H₁₁N₆O₉P

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 217.9
  • −1 ≤ LogP ≤ 5 -1.62
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 390.2
  • LogP ≤ 5 -1.62
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 217.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc2c(nc([N+](=O)[O-])n2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1
InChI 
InChI=1S/C10H11N6O9P/c11-9-13-6-3(7(18)14-9)12-10(16(19)20)15(6)8-4(17)5-2(24-8)1-23-26(21,22)25-5/h2,4-5,8,17H,1H2,(H,21,22)(H3,11,13,14,18)/t2-,4-,5-,8-/m1/s1
InChIKey 
XRKODJJSPSPDGM-UMMCILCDSA-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)