Ligand profile

QAT

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

Bound to: KP13_03261 — Quinolinate synthase A

Via homolog PDB 6i0r UniProt Q9X1X7 Formula C₇H₅NO₄S
Mol. weight 199.19 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
QAT
PDB
6i0r
UniProt (similar protein)
Q9X1X7
Target protein
KP13_03261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 199.19 Da
LogP (Crippen) 0.25
H-bond donors 2
H-bond acceptors 4
TPSA 86.96 Ų
Rotatable bonds 2
Aromatic rings 0 / 1
Heavy atoms 13
Fraction sp³ C 0.14
Formula C₇H₅NO₄S

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 87.0
  • −1 ≤ LogP ≤ 5 0.25
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 199.2
  • LogP ≤ 5 0.25
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 87.0
PAINS Alert

Matches PAINS filter: thio_ketone(43). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1C(=S)C=NC(=C1C(=O)O)C(=O)O
InChI 
InChI=1S/C7H5NO4S/c9-6(10)4-1-3(13)2-8-5(4)7(11)12/h2H,1H2,(H,9,10)(H,11,12)
InChIKey 
XCYZNZIVHOIFRT-UHFFFAOYSA-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)