Ligand profile

ZINC4551810

Virtual-screening candidate from ZINC.

Bound to: VK055_1552 — formate transporter FocA

Via homolog UniProt O77389 Formula C₁₁H₁₀F₃NO₃
Tanimoto 0.52
Mol. weight 261.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4551810
UniProt (similar protein)
O77389
Tanimoto
0.521
Target protein
VK055_1552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 261.20 Da
LogP (Crippen) 1.99
H-bond donors 2
H-bond acceptors 4
TPSA 72.55 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 18
Fraction sp³ C 0.18
Formula C₁₁H₁₀F₃NO₃

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 72.5
  • −1 ≤ LogP ≤ 5 1.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 261.2
  • LogP ≤ 5 1.99
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 72.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(O)c(C(=O)/C=C(\N)C(F)(F)F)c1
InChI 
InChI=1S/C11H10F3NO3/c1-18-6-2-3-8(16)7(4-6)9(17)5-10(15)11(12,13)14/h2-5,16H,15H2,1H3/b10-5-
InChIKey 
LREGBJMEBCZHKK-YHYXMXQVSA-N

Provenance

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

Method
LigQ nearest_k
Query
HV6
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)