Ligand profile

ZINC173350

Virtual-screening candidate from ZINC.

Bound to: VK055_1649 — bacterial regulatory, tetR family protein

Via homolog UniProt Q79SH7 Formula C₁₅H₁₅NO
Tanimoto 0.54
Mol. weight 225.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC173350
UniProt (similar protein)
Q79SH7
Tanimoto
0.543
Target protein
VK055_1649

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 225.29 Da
LogP (Crippen) 2.98
H-bond donors 0
H-bond acceptors 2
TPSA 20.31 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.13
Formula C₁₅H₁₅NO

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 20.3
  • −1 ≤ LogP ≤ 5 2.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 225.3
  • LogP ≤ 5 2.98
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 20.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)c1ccc(C(=O)c2ccccc2)cc1
InChI 
InChI=1S/C15H15NO/c1-16(2)14-10-8-13(9-11-14)15(17)12-6-4-3-5-7-12/h3-11H,1-2H3
InChIKey 
BEUGBYXJXMVRFO-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
MGR
Homolog
Q79SH7

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_1649.

PDB 4

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)