Ligand profile

ZINC11597234

Virtual-screening candidate from ZINC.

Bound to: VK055_5063 — H+ symporter family protein

Via homolog UniProt O15245 Formula C₁₇H₁₉N
Tanimoto 0.71
Mol. weight 237.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC11597234
UniProt (similar protein)
O15245
Tanimoto
0.714
Target protein
VK055_5063

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 237.35 Da
LogP (Crippen) 3.51
H-bond donors 1
H-bond acceptors 1
TPSA 12.03 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 18
Fraction sp³ C 0.29
Formula C₁₇H₁₉N

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 12.0
  • −1 ≤ LogP ≤ 5 3.51
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 237.3
  • LogP ≤ 5 3.51
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 12.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(CC[C@@H]2NCCc3ccccc32)cc1
InChI 
InChI=1S/C17H19N/c1-2-6-14(7-3-1)10-11-17-16-9-5-4-8-15(16)12-13-18-17/h1-9,17-18H,10-13H2/t17-/m0/s1
InChIKey 
UKUJIVVXTYWNIO-KRWDZBQOSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL21640
Homolog
O15245

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_5063.

ChEMBL 11

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)