Ligand profile

ZINC82485552

Virtual-screening candidate from ZINC.

Bound to: KP13_03261 — Quinolinate synthase A

Via homolog UniProt O57767 Formula C₁₁H₁₂N₂O₃
Tanimoto 0.56
Mol. weight 220.23 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC82485552
UniProt (similar protein)
O57767
Tanimoto
0.556
Target protein
KP13_03261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 220.23 Da
LogP (Crippen) 0.92
H-bond donors 2
H-bond acceptors 3
TPSA 79.29 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 16
Fraction sp³ C 0.36
Formula C₁₁H₁₂N₂O₃

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 79.3
  • −1 ≤ LogP ≤ 5 0.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 220.2
  • LogP ≤ 5 0.92
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 79.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cccnc1C(=O)NCC1CC1
InChI 
InChI=1S/C11H12N2O3/c14-10(13-6-7-3-4-7)9-8(11(15)16)2-1-5-12-9/h1-2,5,7H,3-4,6H2,(H,13,14)(H,15,16)
InChIKey 
ZODOQBVUTQNCOH-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)