Ligand profile

ZINC127526

Virtual-screening candidate from ZINC.

Bound to: VK055_4603 — RNA polymerase sigma factor RpoE

Via homolog UniProt Q06198 Formula C₁₃H₁₁N₃O₂
Tanimoto 0.56
Mol. weight 241.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC127526
UniProt (similar protein)
Q06198
Tanimoto
0.556
Target protein
VK055_4603

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 241.25 Da
LogP (Crippen) 1.43
H-bond donors 2
H-bond acceptors 3
TPSA 85.08 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.00
Formula C₁₃H₁₁N₃O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 85.1
  • −1 ≤ LogP ≤ 5 1.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 241.2
  • LogP ≤ 5 1.43
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 85.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)c1ccccc1NC(=O)c1cccnc1
InChI 
InChI=1S/C13H11N3O2/c14-12(17)10-5-1-2-6-11(10)16-13(18)9-4-3-7-15-8-9/h1-8H,(H2,14,17)(H,16,18)
InChIKey 
MNRRTBDEHJZEGE-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)