Ligand profile

ZINC304590

Virtual-screening candidate from ZINC.

Bound to: VK055_0782 — FAD binding domain protein

Via homolog UniProt P19643 Formula C₁₇H₁₂ClFO₃
Tanimoto 0.82
Mol. weight 318.73 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC304590
UniProt (similar protein)
P19643
Tanimoto
0.818
Target protein
VK055_0782

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 318.73 Da
LogP (Crippen) 4.47
H-bond donors 0
H-bond acceptors 3
TPSA 39.44 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.12
Formula C₁₇H₁₂ClFO₃

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 39.4
  • −1 ≤ LogP ≤ 5 4.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 318.7
  • LogP ≤ 5 4.47
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 39.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(Cl)c(=O)oc2cc(OCc3ccc(F)cc3)ccc12
InChI 
InChI=1S/C17H12ClFO3/c1-10-14-7-6-13(8-15(14)22-17(20)16(10)18)21-9-11-2-4-12(19)5-3-11/h2-8H,9H2,1H3
InChIKey 
JGFALGPWDPDNKC-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
CHEMBL276076
Homolog
P19643

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_0782.

PDB 4

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

Ligand PDB entry

ChEMBL 100

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)