Ligand profile

CHEMBL26006

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0984 — hypothetical protein

Via homolog UniProt Q581W1 Formula C₁₇H₁₅N₇
pchembl 8.00 ~10.0 nM
Mol. weight 317.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL26006
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 317.36 Da
LogP (Crippen) 2.35
H-bond donors 3
H-bond acceptors 7
TPSA 115.63 Ų
Rotatable bonds 3
Aromatic rings 4 / 4
Heavy atoms 24
Fraction sp³ C 0.06
Formula C₁₇H₁₅N₇

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 115.6
  • −1 ≤ LogP ≤ 5 2.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 317.4
  • LogP ≤ 5 2.35
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 115.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(N)c2nc(CNc3cccc4ccccc34)cnc2n1
InChI 
InChI=1S/C17H15N7/c18-15-14-16(24-17(19)23-15)21-9-11(22-14)8-20-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,9,20H,8H2,(H4,18,19,21,23,24)
InChIKey 
QVHFSGMRVQZGMC-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)