Ligand profile

ZINC3872193

Virtual-screening candidate from ZINC.

Bound to: VK055_2588 — phosphoserine phosphatase SerB

Via homolog UniProt P78330 Formula C₆H₁₂N₂O₆S
Tanimoto 0.55
Mol. weight 240.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3872193
UniProt (similar protein)
P78330
Tanimoto
0.548
Target protein
VK055_2588

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 240.24 Da
LogP (Crippen) -1.86
H-bond donors 4
H-bond acceptors 5
TPSA 146.79 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.67
Formula C₆H₁₂N₂O₆S

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 146.8
  • −1 ≤ LogP ≤ 5 -1.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 240.2
  • LogP ≤ 5 -1.86
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 146.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H](CCC(=O)NCS(=O)(=O)O)C(=O)O
InChI 
InChI=1S/C6H12N2O6S/c7-4(6(10)11)1-2-5(9)8-3-15(12,13)14/h4H,1-3,7H2,(H,8,9)(H,10,11)(H,12,13,14)/t4-/m1/s1
InChIKey 
HCMBCMVOCRJSME-SCSAIBSYSA-N

Provenance

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

Method
LigQ nearest_k
Query
HJT
Homolog
P78330

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_2588.

PDB 7

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)