Ligand profile

ZINC4566998

Virtual-screening candidate from ZINC.

Bound to: VK055_4603 — RNA polymerase sigma factor RpoE

Via homolog UniProt Q06198 Formula C₂₂H₁₆N₂O₂
Tanimoto 0.52
Mol. weight 340.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4566998
UniProt (similar protein)
Q06198
Tanimoto
0.515
Target protein
VK055_4603

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 340.38 Da
LogP (Crippen) 4.27
H-bond donors 0
H-bond acceptors 4
TPSA 59.92 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.00
Formula C₂₂H₁₆N₂O₂

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 59.9
  • −1 ≤ LogP ≤ 5 4.27
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 340.4
  • LogP ≤ 5 4.27
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 59.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(/C=C\c1ccc(/C=C\C(=O)c2cccnc2)cc1)c1cccnc1
InChI 
InChI=1S/C22H16N2O2/c25-21(19-3-1-13-23-15-19)11-9-17-5-7-18(8-6-17)10-12-22(26)20-4-2-14-24-16-20/h1-16H/b11-9-,12-10-
InChIKey 
QOLCJAWUMGMPQJ-HWAYABPNSA-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)