Ligand profile

XQB

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

Bound to: KP13_03261 — Quinolinate synthase A

Via homolog PDB 6f48 UniProt Q9X1X7 Formula C₇H₉NO₆
Mol. weight 203.15 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
XQB
PDB
6f48
UniProt (similar protein)
Q9X1X7
Target protein
KP13_03261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 203.15 Da
LogP (Crippen) -1.26
H-bond donors 4
H-bond acceptors 5
TPSA 135.75 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.43
Formula C₇H₉NO₆

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 135.8
  • −1 ≤ LogP ≤ 5 -1.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 203.1
  • LogP ≤ 5 -1.26
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 135.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[H]/N=C(/[C@H](C[C@@H](C=O)O)C(=O)O)\C(=O)O
InChI 
InChI=1S/C7H9NO6/c8-5(7(13)14)4(6(11)12)1-3(10)2-9/h2-4,8,10H,1H2,(H,11,12)(H,13,14)/b8-5-/t3-,4-/m0/s1
InChIKey 
VTUFCOFLPXRECR-HFOCJQNASA-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
PF02445

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_03261.

PDB 21

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)