Ligand profile

CHEMBL5984732

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0552 — fused predicted DNA-binding transcriptional regulator and predicted amino transferase

Via homolog UniProt Q8N5Z0 Formula C₂₆H₃₁N₅O₃S
pchembl 7.89 ~12.9 nM
Mol. weight 493.63 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5984732
UniProt (similar protein)
Q8N5Z0
pchembl
7.890 (~12.9 nM)
Target protein
VK055_0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 493.63 Da
LogP (Crippen) 3.94
H-bond donors 1
H-bond acceptors 8
TPSA 89.47 Ų
Rotatable bonds 8
Aromatic rings 3 / 6
Heavy atoms 35
Fraction sp³ C 0.54
Formula C₂₆H₃₁N₅O₃S

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 89.5
  • −1 ≤ LogP ≤ 5 3.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 493.6
  • LogP ≤ 5 3.94
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 89.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2nc(COC3CCOCC3)nc(C3CC3)c2s1
InChI 
InChI=1S/C26H31N5O3S/c32-25(27-15-17-5-2-1-3-6-17)20-7-4-12-31(20)26-30-24-23(35-26)22(18-8-9-18)28-21(29-24)16-34-19-10-13-33-14-11-19/h1-3,5-6,18-20H,4,7-16H2,(H,27,32)/t20-/m1/s1
InChIKey 
GCCBUWINQKGIHC-HXUWFJFHSA-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
962737
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_0552.

PDB 20

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)