Ligand profile

HV6

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_1552 — formate transporter FocA

Via homolog PDB 7e27 UniProt O77389 Formula C₁₂H₉F₅O₄
Mol. weight 312.19 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
HV6
PDB
7e27
UniProt (similar protein)
O77389
Target protein
VK055_1552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 312.19 Da
LogP (Crippen) 3.22
H-bond donors 2
H-bond acceptors 4
TPSA 66.76 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 21
Fraction sp³ C 0.25
Formula C₁₂H₉F₅O₄

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 66.8
  • −1 ≤ LogP ≤ 5 3.22
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 312.2
  • LogP ≤ 5 3.22
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 66.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(c(c1)O)C(=O)/C=C(/C(C(F)(F)F)(F)F)\O
InChI 
InChI=1S/C12H9F5O4/c1-21-6-2-3-7(8(18)4-6)9(19)5-10(20)11(13,14)12(15,16)17/h2-5,18,20H,1H3/b10-5-
InChIKey 
HJUNXFPAHTVVSW-YHYXMXQVSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF01226

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 1

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)