Ligand profile

PSQ

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

Bound to: VK055_2800 — ornithine carbamoyltransferase

Via homolog PDB 1duv UniProt P04391 Formula C₅H₁₅N₄O₆PS
Mol. weight 290.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PSQ
PDB
1duv
UniProt (similar protein)
P04391
Target protein
VK055_2800

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 290.24 Da
LogP (Crippen) -1.77
H-bond donors 6
H-bond acceptors 5
TPSA 184.84 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.80
Formula C₅H₁₅N₄O₆PS

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 184.8
  • −1 ≤ LogP ≤ 5 -1.77
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 290.2
  • LogP ≤ 5 -1.77
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 184.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(C[C@@H](C(=O)O)N)CN[P@](=O)(N)NS(=O)(=O)O
InChI 
InChI=1S/C5H15N4O6PS/c6-4(5(10)11)2-1-3-8-16(7,12)9-17(13,14)15/h4H,1-3,6H2,(H,10,11)(H,13,14,15)(H4,7,8,9,12)/t4-,16+/m0/s1
InChIKey 
MDGVOXPIIICZEK-FOIQGAMDSA-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
PF00185' 'PF02729

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_2800.

PDB 14

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)