Ligand profile

ZINC5712021

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A0R5K5 Formula C₂₄H₃₂N₂O₂
Tanimoto 0.58
Mol. weight 380.53 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5712021
UniProt (similar protein)
A0R5K5
Tanimoto
0.583
Target protein
VK055_0713

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 380.53 Da
LogP (Crippen) 4.75
H-bond donors 0
H-bond acceptors 4
TPSA 45.49 Ų
Rotatable bonds 10
Aromatic rings 2 / 2
Heavy atoms 28
Fraction sp³ C 0.46
Formula C₂₄H₃₂N₂O₂

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 4.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 380.5
  • LogP ≤ 5 4.75
  • 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 
COc1ccc(CCN(C)CCC[C@](C)(C#N)c2ccccc2C)cc1OC
InChI 
InChI=1S/C24H32N2O2/c1-19-9-6-7-10-21(19)24(2,18-25)14-8-15-26(3)16-13-20-11-12-22(27-4)23(17-20)28-5/h6-7,9-12,17H,8,13-16H2,1-5H3/t24-/m1/s1
InChIKey 
IPQKKTQVIYRCQT-XMMPIXPASA-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)