Ligand profile

ZINC47217

Virtual-screening candidate from ZINC.

Bound to: KP13_03261 — Quinolinate synthase A

Via homolog UniProt O57767 Formula C₁₂H₈N₂O₄
Tanimoto 0.65
Mol. weight 244.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC47217
UniProt (similar protein)
O57767
Tanimoto
0.654
Target protein
KP13_03261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 244.21 Da
LogP (Crippen) 1.54
H-bond donors 2
H-bond acceptors 4
TPSA 100.38 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.00
Formula C₁₂H₈N₂O₄

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 100.4
  • −1 ≤ LogP ≤ 5 1.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 244.2
  • LogP ≤ 5 1.54
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 100.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cccnc1-c1ncccc1C(=O)O
InChI 
InChI=1S/C12H8N2O4/c15-11(16)7-3-1-5-13-9(7)10-8(12(17)18)4-2-6-14-10/h1-6H,(H,15,16)(H,17,18)
InChIKey 
KNVZVRWMLMPTTJ-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
NTM
Homolog
O57767

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)