Ligand profile

V5B

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

Bound to: KP13_04471 — putative hydrolase

Via homolog PDB 7o8b UniProt P0A3G2 Formula CH₄O₄S
Mol. weight 112.11 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
V5B
PDB
7o8b
UniProt (similar protein)
P0A3G2
Target protein
KP13_04471

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 112.11 Da
LogP (Crippen) -0.56
H-bond donors 1
H-bond acceptors 3
TPSA 63.60 Ų
Rotatable bonds 1
Aromatic rings 0 / 0
Heavy atoms 6
Fraction sp³ C 1.00
Formula CH₄O₄S

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 63.6
  • −1 ≤ LogP ≤ 5 -0.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 112.1
  • LogP ≤ 5 -0.56
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 63.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COS(=O)(=O)O
InChI 
InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)
InChIKey 
JZMJDSHXVKJFKW-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
PF00561

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_04471.

PDB 19

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)