Ligand profile

QLI

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

Bound to: KP13_03397 — Isochorismatase

Via homolog PDB 3r77 UniProt Q51790 Formula C₁₀H₁₁NO₅
Mol. weight 225.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
QLI
PDB
3r77
UniProt (similar protein)
Q51790
Target protein
KP13_03397

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 225.20 Da
LogP (Crippen) -0.12
H-bond donors 3
H-bond acceptors 4
TPSA 109.85 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 16
Fraction sp³ C 0.20
Formula C₁₀H₁₁NO₅

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 109.9
  • −1 ≤ LogP ≤ 5 -0.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 225.2
  • LogP ≤ 5 -0.12
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 109.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=C(C(=O)O)O[C@H]1C=CC=C([C@@H]1N)C(=O)O
InChI 
InChI=1S/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1
InChIKey 
OKLGKGPAZUNROU-YUMQZZPRSA-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
PF00857

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03397.

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)