Ligand profile

PMG

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

Bound to: VK055_3030 — tyrosine aminotransferase

Via homolog PDB 1x29 UniProt P00509 Formula C₁₄H₂₁N₂O₉P
Mol. weight 392.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PMG
PDB
1x29
UniProt (similar protein)
P00509
Target protein
VK055_3030

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 392.30 Da
LogP (Crippen) 0.50
H-bond donors 6
H-bond acceptors 7
TPSA 186.51 Ų
Rotatable bonds 10
Aromatic rings 1 / 1
Heavy atoms 26
Fraction sp³ C 0.50
Formula C₁₄H₂₁N₂O₉P

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 186.5
  • −1 ≤ LogP ≤ 5 0.50
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 392.3
  • LogP ≤ 5 0.50
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 186.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@](C)(CCC(=O)O)C(=O)O)O
InChI 
InChI=1S/C14H21N2O9P/c1-8-12(19)10(9(5-15-8)7-25-26(22,23)24)6-16-14(2,13(20)21)4-3-11(17)18/h5,16,19H,3-4,6-7H2,1-2H3,(H,17,18)(H,20,21)(H2,22,23,24)/t14-/m0/s1
InChIKey 
CNIVMJHNGQZEAY-AWEZNQCLSA-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
PF00155

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_3030.

PDB 30

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)