Ligand profile

CHEMBL5175012

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0984 — hypothetical protein

Via homolog UniProt Q581W1 Formula C₂₀H₁₇N₇O
pchembl 9.00 ~1.0 nM
Mol. weight 371.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5175012
UniProt (similar protein)
Q581W1
pchembl
9.000 (~1.0 nM)
Target protein
VK055_0984

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 371.40 Da
LogP (Crippen) 2.43
H-bond donors 3
H-bond acceptors 8
TPSA 132.70 Ų
Rotatable bonds 5
Aromatic rings 4 / 4
Heavy atoms 28
Fraction sp³ C 0.05
Formula C₂₀H₁₇N₇O

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 2.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 371.4
  • LogP ≤ 5 2.43
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 132.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(N)c2nc(CNc3ccc(C(=O)c4ccccc4)cc3)cnc2n1
InChI 
InChI=1S/C20H17N7O/c21-18-16-19(27-20(22)26-18)24-11-15(25-16)10-23-14-8-6-13(7-9-14)17(28)12-4-2-1-3-5-12/h1-9,11,23H,10H2,(H4,21,22,24,26,27)
InChIKey 
CZUHYAFUFAOCJF-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)