Ligand profile

CHEMBL5204239

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0984 — hypothetical protein

Via homolog UniProt Q581W1 Formula C₂₂H₂₂N₈O
pchembl 10.00 ~0.1 nM
Mol. weight 414.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5204239
UniProt (similar protein)
Q581W1
pchembl
10.000 (~0.1 nM)
Target protein
VK055_0984

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 414.47 Da
LogP (Crippen) 2.17
H-bond donors 4
H-bond acceptors 8
TPSA 144.73 Ų
Rotatable bonds 7
Aromatic rings 4 / 4
Heavy atoms 31
Fraction sp³ C 0.14
Formula C₂₂H₂₂N₈O

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 144.7
  • −1 ≤ LogP ≤ 5 2.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 414.5
  • LogP ≤ 5 2.17
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 144.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(N)c2nc(CNc3ccc(C(=O)NCCc4ccccc4)cc3)cnc2n1
InChI 
InChI=1S/C22H22N8O/c23-19-18-20(30-22(24)29-19)27-13-17(28-18)12-26-16-8-6-15(7-9-16)21(31)25-11-10-14-4-2-1-3-5-14/h1-9,13,26H,10-12H2,(H,25,31)(H4,23,24,27,29,30)
InChIKey 
URXOGQMRRPHSHR-UHFFFAOYSA-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
PF13561

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_0984.

PDB 93

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

Ligand PDB entry

ChEMBL 34

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)