Ligand profile

CHEMBL5570919

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P31596 Formula C₁₉H₂₄N₄O
pchembl 6.12 ~758.6 nM
Mol. weight 324.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5570919
UniProt (similar protein)
P31596
pchembl
6.120 (~758.6 nM)
Target protein
VK055_2988

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 324.43 Da
LogP (Crippen) 1.69
H-bond donors 1
H-bond acceptors 4
TPSA 48.47 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 24
Fraction sp³ C 0.37
Formula C₁₉H₂₄N₄O

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 48.5
  • −1 ≤ LogP ≤ 5 1.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 324.4
  • LogP ≤ 5 1.69
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 48.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1CCN(C(C(=O)NCc2ccccc2)c2cccnc2)CC1
InChI 
InChI=1S/C19H24N4O/c1-22-10-12-23(13-11-22)18(17-8-5-9-20-15-17)19(24)21-14-16-6-3-2-4-7-16/h2-9,15,18H,10-14H2,1H3,(H,21,24)
InChIKey 
ZRVGMJDBVDKXMX-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)