Ligand profile

CHEMBL6037903

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2681 — putative regulator

Via homolog UniProt Q8N5Z0 Formula C₁₉H₂₂N₆O₂S
pchembl 7.46 ~34.7 nM
Mol. weight 398.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6037903
UniProt (similar protein)
Q8N5Z0
pchembl
7.460 (~34.7 nM)
Target protein
VK055_2681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 398.49 Da
LogP (Crippen) 2.37
H-bond donors 1
H-bond acceptors 8
TPSA 83.48 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 28
Fraction sp³ C 0.37
Formula C₁₉H₂₂N₆O₂S

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 83.5
  • −1 ≤ LogP ≤ 5 2.37
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 398.5
  • LogP ≤ 5 2.37
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 83.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CON(C)c1ncnc2nc(N3CCC[C@@H]3C(=O)NCc3ccccc3)sc12
InChI 
InChI=1S/C19H22N6O2S/c1-24(27-2)17-15-16(21-12-22-17)23-19(28-15)25-10-6-9-14(25)18(26)20-11-13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,20,26)/t14-/m1/s1
InChIKey 
HERDLZULQAPWGV-CQSZACIVSA-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
Activity
962705
Binding sites
PF00155

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_2681.

PDB 18

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

Ligand PDB entry

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)