Ligand profile

CHEMBL1432786

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2855 — 3'(2'),5'-bisphosphate nucleotidase

Via homolog UniProt P97697 Formula C₂₂H₂₁F₃N₄O₃
pchembl 8.30 ~5.0 nM
Mol. weight 446.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1432786
UniProt (similar protein)
P97697
pchembl
8.300 (~5.0 nM)
Target protein
VK055_2855

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 446.43 Da
LogP (Crippen) 3.83
H-bond donors 0
H-bond acceptors 6
TPSA 76.80 Ų
Rotatable bonds 4
Aromatic rings 3 / 4
Heavy atoms 32
Fraction sp³ C 0.36
Formula C₂₂H₂₁F₃N₄O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 76.8
  • −1 ≤ LogP ≤ 5 3.83
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 446.4
  • LogP ≤ 5 3.83
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 76.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)C1CCCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)C1
InChI 
InChI=1S/C22H21F3N4O3/c1-2-32-21(31)15-9-6-10-28(13-15)20(30)16-12-26-29-18(22(23,24)25)11-17(27-19(16)29)14-7-4-3-5-8-14/h3-5,7-8,11-12,15H,2,6,9-10,13H2,1H3
InChIKey 
PQDLRMDJYZIBPF-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
Activity
Inconclusive
Binding sites
PF00459

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_2855.

PDB 4

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

Ligand PDB entry

ChEMBL 99

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)