Ligand profile

ZINC1667641

Virtual-screening candidate from ZINC.

Bound to: VK055_1649 — bacterial regulatory, tetR family protein

Via homolog UniProt Q79SH7 Formula C₂₀H₁₇N₂⁺
Tanimoto 0.61
Mol. weight 285.37 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1667641
UniProt (similar protein)
Q79SH7
Tanimoto
0.610
Target protein
VK055_1649

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 285.37 Da
LogP (Crippen) 4.07
H-bond donors 1
H-bond acceptors 1
TPSA 29.90 Ų
Rotatable bonds 1
Aromatic rings 4 / 4
Heavy atoms 22
Fraction sp³ C 0.05
Formula C₂₀H₁₇N₂⁺

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 29.9
  • −1 ≤ LogP ≤ 5 4.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 285.4
  • LogP ≤ 5 4.07
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 29.9
PAINS Alert

Matches PAINS filter: het_pyridiniums_A(39). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccccc21
InChI 
InChI=1S/C20H17N2/c1-22-19-10-6-5-9-17(19)16-12-11-15(21)13-18(16)20(22)14-7-3-2-4-8-14/h2-13H,21H2,1H3/q+1
InChIKey 
DKCXLLOKQVHSDT-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
ET
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)