Ligand profile

ZINC100078802

Virtual-screening candidate from ZINC.

Bound to: VK055_1649 — bacterial regulatory, tetR family protein

Via homolog UniProt Q79SH7 Formula C₂₄H₂₈N₃⁺
Tanimoto 0.73
Mol. weight 358.51 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100078802
UniProt (similar protein)
Q79SH7
Tanimoto
0.730
Target protein
VK055_1649

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 358.51 Da
LogP (Crippen) 4.44
H-bond donors 1
H-bond acceptors 2
TPSA 18.28 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 27
Fraction sp³ C 0.21
Formula C₂₄H₂₈N₃⁺

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 18.3
  • −1 ≤ LogP ≤ 5 4.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 358.5
  • LogP ≤ 5 4.44
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 18.3
PAINS Alert

Matches PAINS filter: anil_di_alk_B(251). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNc1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1
InChI 
InChI=1S/C24H27N3/c1-25-21-12-6-18(7-13-21)24(19-8-14-22(15-9-19)26(2)3)20-10-16-23(17-11-20)27(4)5/h6-17H,1-5H3/p+1
InChIKey 
AMPCGOAFZFKBGH-UHFFFAOYSA-O

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)