Ligand profile

ZINC3861438

Virtual-screening candidate from ZINC.

Bound to: VK055_1649 — bacterial regulatory, tetR family protein

Via homolog UniProt Q79SH7 Formula C₂₇H₃₅N₃²⁺
Tanimoto 0.64
Mol. weight 401.60 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3861438
UniProt (similar protein)
Q79SH7
Tanimoto
0.643
Target protein
VK055_1649

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 401.60 Da
LogP (Crippen) 4.98
H-bond donors 0
H-bond acceptors 1
TPSA 6.25 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 30
Fraction sp³ C 0.30
Formula C₂₇H₃₅N₃²⁺

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 4.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 401.6
  • LogP ≤ 5 4.98
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • 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 
CC[N+](C)(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1
InChI 
InChI=1S/C27H35N3/c1-8-30(6,7)26-19-13-23(14-20-26)27(21-9-15-24(16-10-21)28(2)3)22-11-17-25(18-12-22)29(4)5/h9-20H,8H2,1-7H3/q+2
InChIKey 
ZRJYQNPSWSGCMS-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)