Ligand profile

ZINC5761247

Virtual-screening candidate from ZINC.

Bound to: VK055_0713 — H+ antiporter-2 family protein

Via homolog UniProt A0R5K5 Formula C₁₆H₂₄N₂O₂
Tanimoto 0.65
Mol. weight 276.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5761247
UniProt (similar protein)
A0R5K5
Tanimoto
0.647
Target protein
VK055_0713

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 276.38 Da
LogP (Crippen) 2.86
H-bond donors 1
H-bond acceptors 4
TPSA 68.27 Ų
Rotatable bonds 7
Aromatic rings 1 / 1
Heavy atoms 20
Fraction sp³ C 0.56
Formula C₁₆H₂₄N₂O₂

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 68.3
  • −1 ≤ LogP ≤ 5 2.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 276.4
  • LogP ≤ 5 2.86
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 68.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc([C@@](C#N)(CCCN)C(C)C)cc1OC
InChI 
InChI=1S/C16H24N2O2/c1-12(2)16(11-18,8-5-9-17)13-6-7-14(19-3)15(10-13)20-4/h6-7,10,12H,5,8-9,17H2,1-4H3/t16-/m1/s1
InChIKey 
UCWOSFAANAZHKR-MRXNPFEDSA-N

Provenance

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

Method
LigQ nearest_k
Query
4YH
Homolog
A0R5K5

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_0713.

ChEMBL 10

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)