Ligand profile

CHEMBL21243

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3432 — H+ antiporter-2 family protein

Via homolog UniProt Q16572 Formula C₂₀H₃₁NO
pchembl 7.16 ~69.2 nM
Mol. weight 301.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL21243
UniProt (similar protein)
Q16572
pchembl
7.160 (~69.2 nM)
Target protein
VK055_3432

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 301.47 Da
LogP (Crippen) 4.02
H-bond donors 1
H-bond acceptors 2
TPSA 23.47 Ų
Rotatable bonds 5
Aromatic rings 1 / 3
Heavy atoms 22
Fraction sp³ C 0.70
Formula C₂₀H₃₁NO

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 23.5
  • −1 ≤ LogP ≤ 5 4.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 301.5
  • LogP ≤ 5 4.02
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 23.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC1CCCCC1N1CCC(CCCc2ccccc2)CC1
InChI 
InChI=1S/C20H31NO/c22-20-12-5-4-11-19(20)21-15-13-18(14-16-21)10-6-9-17-7-2-1-3-8-17/h1-3,7-8,18-20,22H,4-6,9-16H2
InChIKey 
DXQDZAPFSJPOKB-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF07690

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_3432.

ChEMBL 99

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)