Ligand profile

ZINC2317085

Virtual-screening candidate from ZINC.

Bound to: VK055_1552 — formate transporter FocA

Via homolog UniProt O77389 Formula C₁₃H₇F₉O₃
Tanimoto 0.52
Mol. weight 382.18 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2317085
UniProt (similar protein)
O77389
Tanimoto
0.520
Target protein
VK055_1552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 382.18 Da
LogP (Crippen) 3.81
H-bond donors 1
H-bond acceptors 3
TPSA 46.53 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 25
Fraction sp³ C 0.46
Formula C₁₃H₇F₉O₃

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 46.5
  • −1 ≤ LogP ≤ 5 3.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 382.2
  • LogP ≤ 5 3.81
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 46.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1C[C@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Oc2ccccc21
InChI 
InChI=1S/C13H7F9O3/c14-10(15,11(16,17)12(18,19)13(20,21)22)9(24)5-7(23)6-3-1-2-4-8(6)25-9/h1-4,24H,5H2/t9-/m1/s1
InChIKey 
XWGJIOQTBKLKGX-SECBINFHSA-N

Provenance

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

Method
LigQ nearest_k
Query
R7M
Homolog
O77389

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_1552.

PDB 2

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)