Ligand profile

CHEMBL6005828

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0519 — adenosine deaminase

Via homolog UniProt P00813 Formula C₂₆H₂₂N₈O₂
pchembl 9.22 ~0.6 nM
Mol. weight 478.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6005828
UniProt (similar protein)
P00813
pchembl
9.220 (~0.6 nM)
Target protein
VK055_0519

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 478.52 Da
LogP (Crippen) 3.26
H-bond donors 2
H-bond acceptors 9
TPSA 129.16 Ų
Rotatable bonds 7
Aromatic rings 6 / 6
Heavy atoms 36
Fraction sp³ C 0.12
Formula C₂₆H₂₂N₈O₂

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 129.2
  • −1 ≤ LogP ≤ 5 3.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 478.5
  • LogP ≤ 5 3.26
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 129.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc2c(cnn2[C@H](C(=O)NCCc2ccccc2)c2ccccc2)c2nc(-c3ccco3)nn12
InChI 
InChI=1S/C26H22N8O2/c27-26-31-24-19(23-30-22(32-34(23)26)20-12-7-15-36-20)16-29-33(24)21(18-10-5-2-6-11-18)25(35)28-14-13-17-8-3-1-4-9-17/h1-12,15-16,21H,13-14H2,(H2,27,31)(H,28,35)/t21-/m0/s1
InChIKey 
AQFNHHRDYSWEKY-NRFANRHFSA-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
1217391
Binding sites
PF00962

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_0519.

PDB 12

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)