Ligand profile

ZINC95951757

Virtual-screening candidate from ZINC.

Bound to: VK055_4603 — RNA polymerase sigma factor RpoE

Via homolog UniProt Q06198 Formula C₁₂H₁₂N₆
Tanimoto 0.61
Mol. weight 240.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95951757
UniProt (similar protein)
Q06198
Tanimoto
0.607
Target protein
VK055_4603

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 240.27 Da
LogP (Crippen) 0.50
H-bond donors 2
H-bond acceptors 4
TPSA 102.54 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.00
Formula C₁₂H₁₂N₆

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 102.5
  • −1 ≤ LogP ≤ 5 0.50
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 240.3
  • LogP ≤ 5 0.50
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 102.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N/C(=N\N=C(/N)c1cccnc1)c1cccnc1
InChI 
InChI=1S/C12H12N6/c13-11(9-3-1-5-15-7-9)17-18-12(14)10-4-2-6-16-8-10/h1-8H,(H2,13,17)(H2,14,18)
InChIKey 
IPCOUGVOBGMYKG-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
NCA
Homolog
Q06198

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_4603.

PDB 1

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)