Ligand profile

MEE

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

Bound to: VK055_1376 — 3-oxoacyl-[acyl-carrier-] synthase III family protein

Via homolog PDB 2eft UniProt P0A6R0 Formula CH₄S
Mol. weight 48.11 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MEE
PDB
2eft
UniProt (similar protein)
P0A6R0
Target protein
VK055_1376

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 48.11 Da
LogP (Crippen) 0.55
H-bond donors 1
H-bond acceptors 1
TPSA 0.00 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 2
Fraction sp³ C 1.00
Formula CH₄S

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 0.0
  • −1 ≤ LogP ≤ 5 0.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 48.1
  • LogP ≤ 5 0.55
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 0.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS
InChI 
InChI=1S/CH4S/c1-2/h2H,1H3
InChIKey 
LSDPWZHWYPCBBB-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF08541' 'PF08545

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_1376.

PDB 14

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

Ligand PDB entry

ChEMBL 22

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)