Ligand profile

ZINC3134012

Virtual-screening candidate from ZINC.

Bound to: VK055_3418 — prpF family protein

Via homolog UniProt Q8EJW4 Formula C₈H₇F₇O₄
Tanimoto 0.50
Mol. weight 300.13 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3134012
UniProt (similar protein)
Q8EJW4
Tanimoto
0.500
Target protein
VK055_3418

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 300.13 Da
LogP (Crippen) 2.38
H-bond donors 2
H-bond acceptors 2
TPSA 74.60 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 19
Fraction sp³ C 0.75
Formula C₈H₇F₇O₄

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 74.6
  • −1 ≤ LogP ≤ 5 2.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 300.1
  • LogP ≤ 5 2.38
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)C[C@H](CC(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChI 
InChI=1S/C8H7F7O4/c9-6(10,7(11,12)8(13,14)15)2-3(5(18)19)1-4(16)17/h3H,1-2H2,(H,16,17)(H,18,19)/t3-/m1/s1
InChIKey 
LSASNNWMPFETSE-GSVOUGTGSA-N

Provenance

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

Method
LigQ nearest_k
Query
TRC
Homolog
Q8EJW4

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_3418.

PDB 3

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

Ligand PDB entry

ZINC 23

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

Compound Similarity (Tanimoto)