Ligand profile

ZINC165306

Virtual-screening candidate from ZINC.

Bound to: VK055_5137 — na+/H+ antiporter

Via homolog UniProt Q14940 Formula C₁₁H₁₅ClN₄O₂
Tanimoto 0.64
Mol. weight 270.72 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC165306
UniProt (similar protein)
Q14940
Tanimoto
0.636
Target protein
VK055_5137

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 270.72 Da
LogP (Crippen) 1.49
H-bond donors 1
H-bond acceptors 6
TPSA 81.34 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 18
Fraction sp³ C 0.55
Formula C₁₁H₁₅ClN₄O₂

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 81.3
  • −1 ≤ LogP ≤ 5 1.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 270.7
  • LogP ≤ 5 1.49
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 81.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)c1nc(Cl)c(N2CCCCC2)nc1N
InChI 
InChI=1S/C11H15ClN4O2/c1-18-11(17)7-9(13)15-10(8(12)14-7)16-5-3-2-4-6-16/h2-6H2,1H3,(H2,13,15)
InChIKey 
YTBREKADLLJSDI-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
CHEMBL466311
Homolog
Q14940

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)