Ligand profile

CHEMBL5198855

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0984 — hypothetical protein

Via homolog UniProt Q581W1 Formula C₁₄H₁₃N₇O
pchembl 8.00 ~10.0 nM
Mol. weight 295.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5198855
UniProt (similar protein)
Q581W1
pchembl
8.000 (~10.0 nM)
Target protein
VK055_0984

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 295.31 Da
LogP (Crippen) 0.51
H-bond donors 3
H-bond acceptors 7
TPSA 132.70 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.07
Formula C₁₄H₁₃N₇O

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 132.7
  • −1 ≤ LogP ≤ 5 0.51
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 295.3
  • LogP ≤ 5 0.51
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 132.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(N)c2nc(C(=O)NCc3ccccc3)cnc2n1
InChI 
InChI=1S/C14H13N7O/c15-11-10-12(21-14(16)20-11)17-7-9(19-10)13(22)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,18,22)(H4,15,16,17,20,21)
InChIKey 
WLYXRTNAMJDXRJ-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)