Ligand profile

CHEMBL3193247

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2855 — 3'(2'),5'-bisphosphate nucleotidase

Via homolog UniProt P97697 Formula C₂₆H₂₄N₆O₂
pchembl 8.30 ~5.0 nM
Mol. weight 452.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3193247
UniProt (similar protein)
P97697
pchembl
8.300 (~5.0 nM)
Target protein
VK055_2855

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 452.52 Da
LogP (Crippen) 4.97
H-bond donors 0
H-bond acceptors 8
TPSA 91.10 Ų
Rotatable bonds 5
Aromatic rings 5 / 6
Heavy atoms 34
Fraction sp³ C 0.27
Formula C₂₆H₂₄N₆O₂

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 4.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 452.5
  • LogP ≤ 5 4.97
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 8
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 
Cc1nc2c(c(=O)n1CCC1=CCCCC1)c1nc3ccccc3nc1n2/N=C/c1ccco1
InChI 
InChI=1S/C26H24N6O2/c1-17-28-24-22(26(33)31(17)14-13-18-8-3-2-4-9-18)23-25(30-21-12-6-5-11-20(21)29-23)32(24)27-16-19-10-7-15-34-19/h5-8,10-12,15-16H,2-4,9,13-14H2,1H3/b27-16+
InChIKey 
WSFJMFPZQOFPCL-JVWAILMASA-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
Inconclusive
Binding sites
PF00459

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_2855.

PDB 4

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)