Ligand profile

PCO

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

Bound to: VK055_3490 — phosphopantothenoylcysteine decarboxylase / phosphopantothenate--cysteine ligase

Via homolog PDB 1mvn UniProt Q9SWE5 Formula C₁₁H₂₀N₂O₄S
Mol. weight 276.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PCO
PDB
1mvn
UniProt (similar protein)
Q9SWE5
Target protein
VK055_3490

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 276.36 Da
LogP (Crippen) -0.61
H-bond donors 5
H-bond acceptors 5
TPSA 98.66 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.64
Formula C₁₁H₂₀N₂O₄S

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 98.7
  • −1 ≤ LogP ≤ 5 -0.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 276.4
  • LogP ≤ 5 -0.61
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 98.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(CO)[C@H](C(=O)NCCC(=O)N\C=C/S)O
InChI 
InChI=1S/C11H20N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h5-6,9,14,16,18H,3-4,7H2,1-2H3,(H,12,15)(H,13,17)/b6-5-/t9-/m0/s1
InChIKey 
GVPONLWGQFZYSV-UDIARPCQSA-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
PF02441

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_3490.

PDB 2

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)