Ligand profile

PLT

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

Bound to: VK055_1196 — tryptophan synthase, beta subunit

Via homolog PDB 2tys UniProt P0A2K1 Formula C₁₉H₂₀N₃O₇P
Mol. weight 433.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PLT
PDB
2tys
UniProt (similar protein)
P0A2K1
Target protein
VK055_1196

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 433.36 Da
LogP (Crippen) 2.30
H-bond donors 5
H-bond acceptors 6
TPSA 165.33 Ų
Rotatable bonds 8
Aromatic rings 3 / 3
Heavy atoms 30
Fraction sp³ C 0.21
Formula C₁₉H₂₀N₃O₇P

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 165.3
  • −1 ≤ LogP ≤ 5 2.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 433.4
  • LogP ≤ 5 2.30
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 165.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)O
InChI 
InChI=1S/C19H20N3O7P/c1-11-18(23)15(13(8-20-11)10-29-30(26,27)28)9-22-17(19(24)25)6-12-7-21-16-5-3-2-4-14(12)16/h2-5,7-9,17,21,23H,6,10H2,1H3,(H,24,25)(H2,26,27,28)/b22-9+/t17-/m0/s1
InChIKey 
MFRRQHVPLFTBMS-NUYDQDRBSA-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
PF00291

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_1196.

PDB 40

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)