Ligand profile

CHEMBL127180

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q16572 Formula C₁₉H₂₈N₂O
pchembl 7.13 ~74.1 nM
Mol. weight 300.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL127180
UniProt (similar protein)
Q16572
pchembl
7.130 (~74.1 nM)
Target protein
VK055_3432

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 300.45 Da
LogP (Crippen) 2.77
H-bond donors 1
H-bond acceptors 3
TPSA 26.71 Ų
Rotatable bonds 1
Aromatic rings 1 / 4
Heavy atoms 22
Fraction sp³ C 0.68
Formula C₁₉H₂₈N₂O

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 26.7
  • −1 ≤ LogP ≤ 5 2.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 300.4
  • LogP ≤ 5 2.77
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 26.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1CC2(CCN([C@@H]3CCCC[C@H]3O)CC2)c2ccccc21
InChI 
InChI=1S/C19H28N2O/c1-20-14-19(15-6-2-3-7-16(15)20)10-12-21(13-11-19)17-8-4-5-9-18(17)22/h2-3,6-7,17-18,22H,4-5,8-14H2,1H3/t17-,18-/m1/s1
InChIKey 
NRCUGEUXKFLUED-QZTJIDSGSA-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)