Ligand profile

ZINC3655124

Virtual-screening candidate from ZINC.

Bound to: VK055_1732 — adenosylmethionine-8-amino-7-oxononanoate transaminase

Via homolog UniProt P9WQ81 Formula C₁₃H₁₁F₃N₂O₄S₂
Tanimoto 0.90
Mol. weight 380.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3655124
UniProt (similar protein)
P9WQ81
Tanimoto
0.896
Target protein
VK055_1732

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 380.37 Da
LogP (Crippen) 2.86
H-bond donors 1
H-bond acceptors 6
TPSA 97.22 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.31
Formula C₁₃H₁₁F₃N₂O₄S₂

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 97.2
  • −1 ≤ LogP ≤ 5 2.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 380.4
  • LogP ≤ 5 2.86
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 97.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChI 
InChI=1S/C13H11F3N2O4S2/c14-13(15,16)10-7-8(9-3-1-5-23-9)17-12(18-10)24(21,22)6-2-4-11(19)20/h1,3,5,7H,2,4,6H2,(H,19,20)
InChIKey 
JXGROMBXKMNTNI-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1430619
Homolog
P9WQ81

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_1732.

PDB 26

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 49

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

Compound Similarity (Tanimoto)