Ligand profile

ZINC4343609

Virtual-screening candidate from ZINC.

Bound to: VK055_2682 — glutathione transferase fosA

Via homolog UniProt W8UNW6 Formula C₁₇H₉N₉O₆
Tanimoto 0.51
Mol. weight 435.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4343609
UniProt (similar protein)
W8UNW6
Tanimoto
0.508
Target protein
VK055_2682

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 435.32 Da
LogP (Crippen) 1.13
H-bond donors 3
H-bond acceptors 11
TPSA 206.80 Ų
Rotatable bonds 5
Aromatic rings 5 / 5
Heavy atoms 32
Fraction sp³ C 0.00
Formula C₁₇H₉N₉O₆

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 206.8
  • −1 ≤ LogP ≤ 5 1.13
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 435.3
  • LogP ≤ 5 1.13
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 206.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cc2ncc(-c3n[nH]c(-c4cnc5cc(C(=O)O)nn5c4)c3[N+](=O)[O-])cn2n1
InChI 
InChI=1S/C17H9N9O6/c27-16(28)9-1-11-18-3-7(5-24(11)22-9)13-15(26(31)32)14(21-20-13)8-4-19-12-2-10(17(29)30)23-25(12)6-8/h1-6H,(H,20,21)(H,27,28)(H,29,30)
InChIKey 
IIEGMAYUNUQEQP-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
A81
Homolog
W8UNW6

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_2682.

PDB 6

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

Ligand PDB entry

ZINC 19

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

Compound Similarity (Tanimoto)