Ligand profile

YQA

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

Bound to: KP13_03261 — Quinolinate synthase A

Via homolog PDB 6f48 UniProt Q9X1X7 Formula C₇H₇NO₅
Mol. weight 185.13 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
YQA
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 185.13 Da
LogP (Crippen) -0.75
H-bond donors 3
H-bond acceptors 4
TPSA 107.19 Ų
Rotatable bonds 2
Aromatic rings 0 / 1
Heavy atoms 13
Fraction sp³ C 0.29
Formula C₇H₇NO₅

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 107.2
  • −1 ≤ LogP ≤ 5 -0.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 185.1
  • LogP ≤ 5 -0.75
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 107.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1[C@H](C=NC(=C1C(=O)O)C(=O)O)O
InChI 
InChI=1S/C7H7NO5/c9-3-1-4(6(10)11)5(7(12)13)8-2-3/h2-3,9H,1H2,(H,10,11)(H,12,13)/t3-/m1/s1
InChIKey 
DNLLCWBTFPFCLN-GSVOUGTGSA-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)