Ligand profile

ZINC80809733

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A0R5K5 Formula C₂₈H₄₀N₂O₅
Tanimoto 0.67
Mol. weight 484.64 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC80809733
UniProt (similar protein)
A0R5K5
Tanimoto
0.667
Target protein
VK055_0713

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 484.64 Da
LogP (Crippen) 4.86
H-bond donors 0
H-bond acceptors 7
TPSA 73.18 Ų
Rotatable bonds 14
Aromatic rings 2 / 2
Heavy atoms 35
Fraction sp³ C 0.54
Formula C₂₈H₄₀N₂O₅

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 73.2
  • −1 ≤ LogP ≤ 5 4.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 484.6
  • LogP ≤ 5 4.86
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 73.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)(C)OC)cc1OC
InChI 
InChI=1S/C28H40N2O5/c1-27(2,35-8)28(20-29,22-11-13-24(32-5)26(19-22)34-7)15-9-16-30(3)17-14-21-10-12-23(31-4)25(18-21)33-6/h10-13,18-19H,9,14-17H2,1-8H3/t28-/m1/s1
InChIKey 
CQXGCEUXNGCJOM-MUUNZHRXSA-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)