Ligand profile

ZINC65739557

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A0R5K5 Formula C₂₆H₃₆N₂O₄
Tanimoto 0.88
Mol. weight 440.58 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC65739557
UniProt (similar protein)
A0R5K5
Tanimoto
0.878
Target protein
VK055_0713

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 440.58 Da
LogP (Crippen) 4.70
H-bond donors 0
H-bond acceptors 6
TPSA 63.95 Ų
Rotatable bonds 12
Aromatic rings 2 / 2
Heavy atoms 32
Fraction sp³ C 0.50
Formula C₂₆H₃₆N₂O₄

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 64.0
  • −1 ≤ LogP ≤ 5 4.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 440.6
  • LogP ≤ 5 4.70
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 64.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(CCN(C)CC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChI 
InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-5)25(17-21)32-7)13-15-28(3)14-12-20-8-10-22(29-4)24(16-20)31-6/h8-11,16-17,19H,12-15H2,1-7H3/t26-/m0/s1
InChIKey 
AREHFLBSUIDYNI-SANMLTNESA-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)