Ligand profile

DTY

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

Bound to: VK055_4577 — 3-deoxy-7-phosphoheptulonate synthase

Via homolog PDB 1of6 UniProt P32449 Formula C₉H₁₁NO₃
Mol. weight 181.19 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
DTY
PDB
1of6
UniProt (similar protein)
P32449
Target protein
VK055_4577

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 181.19 Da
LogP (Crippen) 0.35
H-bond donors 3
H-bond acceptors 3
TPSA 83.55 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 13
Fraction sp³ C 0.22
Formula C₉H₁₁NO₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 83.5
  • −1 ≤ LogP ≤ 5 0.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 181.2
  • LogP ≤ 5 0.35
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 83.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(ccc1C[C@H](C(=O)O)N)O
InChI 
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1
InChIKey 
OUYCCCASQSFEME-MRVPVSSYSA-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
PF00793

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_4577.

PDB 7

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)