Ligand profile

P3P

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

Bound to: VK055_3295 — glutamine synthetase, type I

Via homolog PDB 5zlp UniProt P94845 Formula C₅H₁₃NO₇P₂
Mol. weight 261.11 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
P3P
PDB
5zlp
UniProt (similar protein)
P94845
Target protein
VK055_3295

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 261.11 Da
LogP (Crippen) -0.19
H-bond donors 4
H-bond acceptors 5
TPSA 147.15 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.80
Formula C₅H₁₃NO₇P₂

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 147.2
  • −1 ≤ LogP ≤ 5 -0.19
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 261.1
  • LogP ≤ 5 -0.19
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 147.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[P@](=O)(CC[C@@H](C(=O)O)N)OP(=O)(O)O
InChI 
InChI=1S/C5H13NO7P2/c1-14(9,13-15(10,11)12)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H2,10,11,12)/t4-,14+/m0/s1
InChIKey 
UXRZHSKRCMUNIN-YZSVAWROSA-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
PF00120' 'PF03951

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_3295.

PDB 9

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

Ligand PDB entry

ChEMBL 2

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)