Ligand profile

CHEMBL1242855

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2391 — MTA/SAH nucleosidase

Via homolog UniProt Q9KPI8 Formula C₁₃H₁₉N₅O₂S
pchembl 8.80 ~1.6 nM
Mol. weight 309.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1242855
UniProt (similar protein)
Q9KPI8
pchembl
8.800 (~1.6 nM)
Target protein
VK055_2391

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 309.40 Da
LogP (Crippen) 0.03
H-bond donors 5
H-bond acceptors 7
TPSA 120.08 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 21
Fraction sp³ C 0.54
Formula C₁₃H₁₉N₅O₂S

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 120.1
  • −1 ≤ LogP ≤ 5 0.03
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 309.4
  • LogP ≤ 5 0.03
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 120.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCSC[C@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C13H19N5O2S/c1-2-21-4-7-11(19)12(20)9(18-7)6-3-15-10-8(6)16-5-17-13(10)14/h3,5,7,9,11-12,15,18-20H,2,4H2,1H3,(H2,14,16,17)/t7-,9+,11-,12+/m1/s1
InChIKey 
VWBWUCDQZUSUQC-KOMHVXODSA-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
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)