Ligand profile

ZINC70209491

Virtual-screening candidate from ZINC.

Bound to: VK055_5063 — H+ symporter family protein

Via homolog UniProt O15245 Formula C₁₈H₂₁N
Tanimoto 0.68
Mol. weight 251.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC70209491
UniProt (similar protein)
O15245
Tanimoto
0.676
Target protein
VK055_5063

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 251.37 Da
LogP (Crippen) 3.90
H-bond donors 1
H-bond acceptors 1
TPSA 12.03 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 19
Fraction sp³ C 0.33
Formula C₁₈H₂₁N

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 3.90
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 251.4
  • LogP ≤ 5 3.90
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 12.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(CCC[C@H]2NCCc3ccccc32)cc1
InChI 
InChI=1S/C18H21N/c1-2-7-15(8-3-1)9-6-12-18-17-11-5-4-10-16(17)13-14-19-18/h1-5,7-8,10-11,18-19H,6,9,12-14H2/t18-/m1/s1
InChIKey 
ZIFKNYPBHUTZEG-GOSISDBHSA-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)