Ligand profile

A37

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

Bound to: VK055_2839 — fructose-1-6-bisphosphatase family protein

Via homolog PDB 2fhy UniProt P09467 Formula C₁₃H₇Cl₃N₂O₃S
Mol. weight 377.64 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
A37
PDB
2fhy
UniProt (similar protein)
P09467
Target protein
VK055_2839

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 377.64 Da
LogP (Crippen) 4.59
H-bond donors 1
H-bond acceptors 4
TPSA 72.20 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.00
Formula C₁₃H₇Cl₃N₂O₃S

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 72.2
  • −1 ≤ LogP ≤ 5 4.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 377.6
  • LogP ≤ 5 4.59
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 72.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc2c(cc1Cl)nc(o2)NS(=O)(=O)c3cc(ccc3Cl)Cl
InChI 
InChI=1S/C13H7Cl3N2O3S/c14-7-2-4-11-10(5-7)17-13(21-11)18-22(19,20)12-6-8(15)1-3-9(12)16/h1-6H,(H,17,18)
InChIKey 
JCXZHFCBNFFHRC-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
PF00316

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_2839.

PDB 34

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)