Ligand profile

ZINC670700

Virtual-screening candidate from ZINC.

Bound to: VK055_4603 — RNA polymerase sigma factor RpoE

Via homolog UniProt Q06198 Formula C₂₅H₁₉N₅O₃
Tanimoto 0.52
Mol. weight 437.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC670700
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 437.46 Da
LogP (Crippen) 4.23
H-bond donors 3
H-bond acceptors 5
TPSA 113.08 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 33
Fraction sp³ C 0.00
Formula C₂₅H₁₉N₅O₃

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 113.1
  • −1 ≤ LogP ≤ 5 4.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 437.5
  • LogP ≤ 5 4.23
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 113.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1ccc(NC(=O)c2cccnc2)cc1)c1ccc(NC(=O)c2cccnc2)cc1
InChI 
InChI=1S/C25H19N5O3/c31-23(17-5-7-20(8-6-17)29-24(32)18-3-1-13-26-15-18)28-21-9-11-22(12-10-21)30-25(33)19-4-2-14-27-16-19/h1-16H,(H,28,31)(H,29,32)(H,30,33)
InChIKey 
SFWYDYFJAQXBSH-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)