Ligand profile

ZINC1872765

Virtual-screening candidate from ZINC.

Bound to: VK055_0773 — cystathionine beta-lyase

Via homolog UniProt P06721 Formula C₁₄H₁₀F₆N₂O
Tanimoto 0.60
Mol. weight 336.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1872765
UniProt (similar protein)
P06721
Tanimoto
0.595
Target protein
VK055_0773

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 336.24 Da
LogP (Crippen) 4.22
H-bond donors 1
H-bond acceptors 2
TPSA 41.99 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.29
Formula C₁₄H₁₀F₆N₂O

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 42.0
  • −1 ≤ LogP ≤ 5 4.22
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 336.2
  • LogP ≤ 5 4.22
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 42.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc2c(NC(=O)C(C(F)(F)F)C(F)(F)F)cccc2n1
InChI 
InChI=1S/C14H10F6N2O/c1-7-5-6-8-9(21-7)3-2-4-10(8)22-12(23)11(13(15,16)17)14(18,19)20/h2-6,11H,1H3,(H,22,23)
InChIKey 
IBOOSTJAVXKZOJ-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
CHEMBL218090
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_0773.

PDB 12

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

Ligand PDB entry

ChEMBL 6

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)