Ligand profile

CHEMBL5567160

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2988 — proton/sodium-glutamate symport protein

Via homolog UniProt P31596 Formula C₂₀H₂₅N₇
pchembl 9.30 ~0.5 nM
Mol. weight 363.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5567160
UniProt (similar protein)
P31596
pchembl
9.300 (~0.5 nM)
Target protein
VK055_2988

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 363.47 Da
LogP (Crippen) 1.65
H-bond donors 0
H-bond acceptors 7
TPSA 62.97 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 27
Fraction sp³ C 0.40
Formula C₂₀H₂₅N₇

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 63.0
  • −1 ≤ LogP ≤ 5 1.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 363.5
  • LogP ≤ 5 1.65
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 63.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1CCN(C(c2cccnc2)c2nnnn2CCc2ccccc2)CC1
InChI 
InChI=1S/C20H25N7/c1-25-12-14-26(15-13-25)19(18-8-5-10-21-16-18)20-22-23-24-27(20)11-9-17-6-3-2-4-7-17/h2-8,10,16,19H,9,11-15H2,1H3
InChIKey 
VGNIHZIDQKBDHQ-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
PF00375

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_2988.

PDB 10

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 5

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)