Ligand profile

ZINC642882382

Virtual-screening candidate from ZINC.

Bound to: VK055_1462 — tartrate dehydrogenase

Via homolog UniProt Q72IW9 Formula C₇H₁₀F₃NO₄
Tanimoto 0.52
Mol. weight 229.15 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC642882382
UniProt (similar protein)
Q72IW9
Tanimoto
0.517
Target protein
VK055_1462

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 229.15 Da
LogP (Crippen) 0.44
H-bond donors 3
H-bond acceptors 3
TPSA 100.62 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.71
Formula C₇H₁₀F₃NO₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 100.6
  • −1 ≤ LogP ≤ 5 0.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 229.2
  • LogP ≤ 5 0.44
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 100.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H]([C@@H](CCC(=O)O)C(=O)O)C(F)(F)F
InChI 
InChI=1S/C7H10F3NO4/c8-7(9,10)5(11)3(6(14)15)1-2-4(12)13/h3,5H,1-2,11H2,(H,12,13)(H,14,15)/t3-,5-/m1/s1
InChIKey 
VNWSNZODGKUSFD-NQXXGFSBSA-N

Provenance

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

Method
LigQ nearest_k
Query
48Y
Homolog
Q72IW9

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_1462.

PDB 9

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

Ligand PDB entry

ChEMBL 1

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 9

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

Compound Similarity (Tanimoto)