Ligand profile

9O3

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

Bound to: VK055_0315 — L-lactate dehydrogenase

Via homolog PDB 6a1b UniProt O52792 Formula C₃H₃F₃O₄
Mol. weight 160.05 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
9O3
PDB
6a1b
UniProt (similar protein)
O52792
Target protein
VK055_0315

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 160.05 Da
LogP (Crippen) -0.69
H-bond donors 3
H-bond acceptors 3
TPSA 77.76 Ų
Rotatable bonds 1
Aromatic rings 0 / 0
Heavy atoms 10
Fraction sp³ C 0.67
Formula C₃H₃F₃O₄

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 77.8
  • −1 ≤ LogP ≤ 5 -0.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 160.0
  • LogP ≤ 5 -0.69
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 77.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(=O)(C(C(F)(F)F)(O)O)O
InChI 
InChI=1S/C3H3F3O4/c4-3(5,6)2(9,10)1(7)8/h9-10H,(H,7,8)
InChIKey 
KWLJNSLMDANMQG-UHFFFAOYSA-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
PF01070

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_0315.

PDB 40

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 50

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

Compound Similarity (Tanimoto)