Ligand profile

ZINC6636716

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A0R5K5 Formula C₂₀H₃₂N₂O₂
Tanimoto 0.68
Mol. weight 332.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6636716
UniProt (similar protein)
A0R5K5
Tanimoto
0.679
Target protein
VK055_0713

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 332.49 Da
LogP (Crippen) 4.24
H-bond donors 0
H-bond acceptors 4
TPSA 45.49 Ų
Rotatable bonds 10
Aromatic rings 1 / 1
Heavy atoms 24
Fraction sp³ C 0.65
Formula C₂₀H₃₂N₂O₂

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 45.5
  • −1 ≤ LogP ≤ 5 4.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 332.5
  • LogP ≤ 5 4.24
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 45.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(CC)CCC[C@](C#N)(c1ccc(OC)c(OC)c1)C(C)C
InChI 
InChI=1S/C20H32N2O2/c1-7-22(8-2)13-9-12-20(15-21,16(3)4)17-10-11-18(23-5)19(14-17)24-6/h10-11,14,16H,7-9,12-13H2,1-6H3/t20-/m1/s1
InChIKey 
YJCYPUWZQNSDMZ-HXUWFJFHSA-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)