Ligand profile

ZINC141506927

Virtual-screening candidate from ZINC.

Bound to: VK055_5137 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₁₇H₂₂N₆O₂
Tanimoto 0.76
Mol. weight 342.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC141506927
UniProt (similar protein)
P48764
Tanimoto
0.762
Target protein
VK055_5137

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 342.40 Da
LogP (Crippen) 0.40
H-bond donors 4
H-bond acceptors 2
TPSA 162.94 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 25
Fraction sp³ C 0.18
Formula C₁₇H₂₂N₆O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 162.9
  • −1 ≤ LogP ≤ 5 0.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 342.4
  • LogP ≤ 5 0.40
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 162.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C(=C\c1ccc(C)cc1/C=C(\C)C(=O)N=C(N)N)C(=O)N=C(N)N
InChI 
InChI=1S/C17H22N6O2/c1-9-4-5-12(7-10(2)14(24)22-16(18)19)13(6-9)8-11(3)15(25)23-17(20)21/h4-8H,1-3H3,(H4,18,19,22,24)(H4,20,21,23,25)/b10-7+,11-8+
InChIKey 
UEWGFTFNXDMBAM-AMMQDNIMSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL3897683
Homolog
P48764

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_5137.

PDB 2

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

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)