Ligand profile

0GA

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

Bound to: VK055_0122 — aminodeoxychorismate synthase, component I

Via homolog PDB 5cwa UniProt P9WFX2 Formula C₁₁H₁₀O₆
Mol. weight 238.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
0GA
PDB
5cwa
UniProt (similar protein)
P9WFX2
Target protein
VK055_0122

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 238.19 Da
LogP (Crippen) 1.46
H-bond donors 3
H-bond acceptors 4
TPSA 104.06 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.09
Formula C₁₁H₁₀O₆

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 104.1
  • −1 ≤ LogP ≤ 5 1.46
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 238.2
  • LogP ≤ 5 1.46
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 104.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C=C(/C(=O)O)\Oc1cccc(c1O)C(=O)O
InChI 
InChI=1S/C11H10O6/c1-2-7(11(15)16)17-8-5-3-4-6(9(8)12)10(13)14/h2-5,12H,1H3,(H,13,14)(H,15,16)/b7-2-
InChIKey 
MPHSNGOSXHODDD-UQCOIBPSSA-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
PF00425

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_0122.

PDB 4

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

Ligand PDB entry

ChEMBL 1

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)