Ligand profile

MGR

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_1649 — bacterial regulatory, tetR family protein

Via homolog PDB 3hti UniProt Q79SH7 Formula C₂₃H₂₅N₂⁺
Mol. weight 329.47 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
MGR
PDB
3hti
UniProt (similar protein)
Q79SH7
Target protein
VK055_1649

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 329.47 Da
LogP (Crippen) 4.39
H-bond donors 0
H-bond acceptors 1
TPSA 6.25 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 25
Fraction sp³ C 0.17
Formula C₂₃H₂₅N₂⁺

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 6.2
  • −1 ≤ LogP ≤ 5 4.39
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 329.5
  • LogP ≤ 5 4.39
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 6.2
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 
CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3
InChI 
InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1
InChIKey 
VFCNQNZNPKRXIT-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF17940

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 3

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)