Ligand profile

ZINC3339684

Virtual-screening candidate from ZINC.

Bound to: VK055_4046 — cystathionine beta-lyase

Via homolog UniProt P06721 Formula C₁₈H₁₇F₃N₂O₂
Tanimoto 0.61
Mol. weight 350.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3339684
UniProt (similar protein)
P06721
Tanimoto
0.609
Target protein
VK055_4046

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 350.34 Da
LogP (Crippen) 3.69
H-bond donors 2
H-bond acceptors 2
TPSA 58.20 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 25
Fraction sp³ C 0.22
Formula C₁₈H₁₇F₃N₂O₂

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 58.2
  • −1 ≤ LogP ≤ 5 3.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 350.3
  • LogP ≤ 5 3.69
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 58.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cccc(NC(=O)CNC(=O)c2ccccc2C(F)(F)F)c1C
InChI 
InChI=1S/C18H17F3N2O2/c1-11-6-5-9-15(12(11)2)23-16(24)10-22-17(25)13-7-3-4-8-14(13)18(19,20)21/h3-9H,10H2,1-2H3,(H,22,25)(H,23,24)
InChIKey 
VXVMGQJKAOPZRC-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL219268
Homolog
P06721

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 4

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)