Ligand profile

ZINC39322404

Virtual-screening candidate from ZINC.

Bound to: VK055_4404 — adenylylsulfate kinase

Via homolog UniProt Q12657 Formula C₁₀H₁₃N₅O₁₂P₂S
Tanimoto 0.73
Mol. weight 489.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC39322404
UniProt (similar protein)
Q12657
Tanimoto
0.734
Target protein
VK055_4404

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 489.25 Da
LogP (Crippen) -0.87
H-bond donors 4
H-bond acceptors 14
TPSA 244.74 Ų
Rotatable bonds 6
Aromatic rings 2 / 4
Heavy atoms 30
Fraction sp³ C 0.50
Formula C₁₀H₁₃N₅O₁₂P₂S

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 244.7
  • −1 ≤ LogP ≤ 5 -0.87
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 489.3
  • LogP ≤ 5 -0.87
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 244.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O)(=O)O)[C@H]2O[P@](=O)(O)O[C@H]21
InChI 
InChI=1S/C10H13N5O12P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(25-29(18,19)26-7)4(24-10)1-23-28(16,17)27-30(20,21)22/h2-4,6-7,10H,1H2,(H,16,17)(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKey 
BOTWXJFMSRDLBQ-KQYNXXCUSA-N

Provenance

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

Method
LigQ nearest_k
Query
ADX
Homolog
Q12657

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_4404.

PDB 8

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)