Ligand profile

CHEMBL5175397

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0984 — hypothetical protein

Via homolog UniProt Q581W1 Formula C₁₅H₁₂F₃N₇O
pchembl 8.00 ~10.0 nM
Mol. weight 363.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5175397
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 363.30 Da
LogP (Crippen) 1.53
H-bond donors 3
H-bond acceptors 7
TPSA 132.70 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.13
Formula C₁₅H₁₂F₃N₇O

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 1.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 363.3
  • LogP ≤ 5 1.53
  • 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)NCc3cccc(C(F)(F)F)c3)cnc2n1
InChI 
InChI=1S/C15H12F3N7O/c16-15(17,18)8-3-1-2-7(4-8)5-22-13(26)9-6-21-12-10(23-9)11(19)24-14(20)25-12/h1-4,6H,5H2,(H,22,26)(H4,19,20,21,24,25)
InChIKey 
XJIGBPBDYCDOJG-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)