Ligand profile

CHEMBL5565343

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2316 — gpt

Via homolog UniProt P0A9M5 Formula C₁₅H₂₄N₆O₉P₂
pchembl 6.00 ~1.0 µM
Mol. weight 494.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5565343
UniProt (similar protein)
P0A9M5
pchembl
6.000 (~1.0 µM)
Target protein
VK055_2316

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 494.34 Da
LogP (Crippen) -1.39
H-bond donors 6
H-bond acceptors 9
TPSA 234.19 Ų
Rotatable bonds 9
Aromatic rings 2 / 3
Heavy atoms 32
Fraction sp³ C 0.60
Formula C₁₅H₂₄N₆O₉P₂

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 234.2
  • −1 ≤ LogP ≤ 5 -1.39
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 494.3
  • LogP ≤ 5 -1.39
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 234.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc2c(ncn2[C@@H]2C[C@H](COCCP(=O)(O)O)N(C(=O)CCP(=O)(O)O)C2)c(=O)[nH]1
InChI 
InChI=1S/C15H24N6O9P2/c16-15-18-13-12(14(23)19-15)17-8-21(13)9-5-10(7-30-2-4-32(27,28)29)20(6-9)11(22)1-3-31(24,25)26/h8-10H,1-7H2,(H2,24,25,26)(H2,27,28,29)(H3,16,18,19,23)/t9-,10-/m1/s1
InChIKey 
APDUDHYPFAMPGN-NXEZZACHSA-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
PF00156

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_2316.

PDB 15

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

Ligand PDB entry

ChEMBL 1

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)