Ligand profile

ZINC1558406

Virtual-screening candidate from ZINC.

Bound to: VK055_3002 — na+/H+ antiporter

Via homolog UniProt P19634 Formula C₁₉H₁₆N₂O
Tanimoto 0.63
Mol. weight 288.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1558406
UniProt (similar protein)
P19634
Tanimoto
0.629
Target protein
VK055_3002

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 288.35 Da
LogP (Crippen) 3.90
H-bond donors 0
H-bond acceptors 3
TPSA 26.93 Ų
Rotatable bonds 2
Aromatic rings 4 / 4
Heavy atoms 22
Fraction sp³ C 0.11
Formula C₁₉H₁₆N₂O

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 26.9
  • −1 ≤ LogP ≤ 5 3.90
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 288.4
  • LogP ≤ 5 3.90
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 26.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1c(C(=O)c2cc3ccccc3n2C)cc2ccccc21
InChI 
InChI=1S/C19H16N2O/c1-20-15-9-5-3-7-13(15)11-17(20)19(22)18-12-14-8-4-6-10-16(14)21(18)2/h3-12H,1-2H3
InChIKey 
DOMMWAJERIRNLC-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
CHEMBL5560370
Homolog
P19634

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_3002.

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)