Ligand profile

ZINC267002

Virtual-screening candidate from ZINC.

Bound to: KP13_03261 — Quinolinate synthase A

Via homolog UniProt Q9X1X7 Formula C₁₃H₁₃NO₂
Tanimoto 0.56
Mol. weight 215.25 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC267002
UniProt (similar protein)
Q9X1X7
Tanimoto
0.560
Target protein
KP13_03261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 215.25 Da
LogP (Crippen) 2.79
H-bond donors 1
H-bond acceptors 2
TPSA 42.23 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.15
Formula C₁₃H₁₃NO₂

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 42.2
  • −1 ≤ LogP ≤ 5 2.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 215.3
  • LogP ≤ 5 2.79
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 42.2
PAINS Alert

Matches PAINS filter: pyrrole_A(118). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(C)n1-c1ccccc1C(=O)O
InChI 
InChI=1S/C13H13NO2/c1-9-7-8-10(2)14(9)12-6-4-3-5-11(12)13(15)16/h3-8H,1-2H3,(H,15,16)
InChIKey 
ZLYUUANOICYAAL-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
PHT
Homolog
Q9X1X7

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 22

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)