Ligand profile

CHEMBL407216

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2391 — MTA/SAH nucleosidase

Via homolog UniProt P0AF14 Formula C₁₃H₁₉N₅OS
pchembl 9.08 ~0.8 nM
Mol. weight 293.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL407216
UniProt (similar protein)
P0AF14
pchembl
9.080 (~0.8 nM)
Target protein
VK055_2391

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 293.40 Da
LogP (Crippen) 0.70
H-bond donors 3
H-bond acceptors 6
TPSA 91.06 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 20
Fraction sp³ C 0.54
Formula C₁₃H₁₉N₅OS

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 91.1
  • −1 ≤ LogP ≤ 5 0.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 293.4
  • LogP ≤ 5 0.70
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 91.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CSCC1(CO)CN(Cc2c[nH]c3c(N)ncnc23)C1
InChI 
InChI=1S/C13H19N5OS/c1-20-7-13(6-19)4-18(5-13)3-9-2-15-11-10(9)16-8-17-12(11)14/h2,8,15,19H,3-7H2,1H3,(H2,14,16,17)
InChIKey 
YYIVMSWPFALBOP-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Source
ChEMBL
Binding sites
PF01048

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_2391.

PDB 11

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

Ligand PDB entry

ChEMBL 33

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)