Ligand profile

CHEMBL5940589

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2681 — putative regulator

Via homolog UniProt Q8N5Z0 Formula C₂₆H₃₁N₅O₂S
pchembl 7.46 ~34.7 nM
Mol. weight 477.63 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5940589
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 477.63 Da
LogP (Crippen) 4.22
H-bond donors 1
H-bond acceptors 7
TPSA 80.24 Ų
Rotatable bonds 7
Aromatic rings 3 / 6
Heavy atoms 34
Fraction sp³ C 0.54
Formula C₂₆H₃₁N₅O₂S

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 80.2
  • −1 ≤ LogP ≤ 5 4.22
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 477.6
  • LogP ≤ 5 4.22
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 80.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2nc(CC3CCOCC3)nc(C3CC3)c2s1
InChI 
InChI=1S/C26H31N5O2S/c32-25(27-16-18-5-2-1-3-6-18)20-7-4-12-31(20)26-30-24-23(34-26)22(19-8-9-19)28-21(29-24)15-17-10-13-33-14-11-17/h1-3,5-6,17,19-20H,4,7-16H2,(H,27,32)/t20-/m1/s1
InChIKey 
XVOWILUQEUVLKA-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
962726
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)