Ligand profile

ZINC2962475

Virtual-screening candidate from ZINC.

Bound to: VK055_4046 — cystathionine beta-lyase

Via homolog UniProt P06721 Formula C₁₈H₁₄F₆N₂O₂
Tanimoto 0.67
Mol. weight 404.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2962475
UniProt (similar protein)
P06721
Tanimoto
0.667
Target protein
VK055_4046

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 404.31 Da
LogP (Crippen) 3.88
H-bond donors 2
H-bond acceptors 2
TPSA 58.20 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 28
Fraction sp³ C 0.22
Formula C₁₈H₁₄F₆N₂O₂

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 3.88
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 404.3
  • LogP ≤ 5 3.88
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 58.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCCNC(=O)c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F
InChI 
InChI=1S/C18H14F6N2O2/c19-17(20,21)13-7-3-1-5-11(13)15(27)25-9-10-26-16(28)12-6-2-4-8-14(12)18(22,23)24/h1-8H,9-10H2,(H,25,27)(H,26,28)
InChIKey 
KHZMGJMNMJBVPG-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)