Ligand profile

CHEMBL218090

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4046 — cystathionine beta-lyase

Via homolog UniProt P06721 Formula C₁₁H₉F₆NO
pchembl 6.55 ~281.8 nM
Mol. weight 285.19 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL218090
UniProt (similar protein)
P06721
pchembl
6.550 (~281.8 nM)
Target protein
VK055_4046

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 285.19 Da
LogP (Crippen) 3.67
H-bond donors 1
H-bond acceptors 1
TPSA 29.10 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 19
Fraction sp³ C 0.36
Formula C₁₁H₉F₆NO

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 29.1
  • −1 ≤ LogP ≤ 5 3.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 285.2
  • LogP ≤ 5 3.67
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 29.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccccc1NC(=O)C(C(F)(F)F)C(F)(F)F
InChI 
InChI=1S/C11H9F6NO/c1-6-4-2-3-5-7(6)18-9(19)8(10(12,13)14)11(15,16)17/h2-5,8H,1H3,(H,18,19)
InChIKey 
ALNYQKWYBYWULR-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
PF01053

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_4046.

PDB 17

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

Ligand PDB entry

ChEMBL 3

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)