Ligand profile

ZINC12589519

Virtual-screening candidate from ZINC.

Bound to: VK055_4279 — hypothetical protein

Via homolog UniProt Q94696 Formula C₁₄H₈ClF₂N₃O
Tanimoto 0.70
Mol. weight 307.69 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12589519
UniProt (similar protein)
Q94696
Tanimoto
0.705
Target protein
VK055_4279

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 307.69 Da
LogP (Crippen) 3.75
H-bond donors 2
H-bond acceptors 2
TPSA 57.78 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 21
Fraction sp³ C 0.00
Formula C₁₄H₈ClF₂N₃O

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 57.8
  • −1 ≤ LogP ≤ 5 3.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 307.7
  • LogP ≤ 5 3.75
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 57.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1nc2ccccc2[nH]1)c1cc(F)c(F)cc1Cl
InChI 
InChI=1S/C14H8ClF2N3O/c15-8-6-10(17)9(16)5-7(8)13(21)20-14-18-11-3-1-2-4-12(11)19-14/h1-6H,(H2,18,19,20,21)
InChIKey 
NSZDTZNVACGCRI-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
CHEMBL1375740
Homolog
Q94696

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_4279.

PDB 8

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)