Ligand profile

ZINC3126818

Virtual-screening candidate from ZINC.

Bound to: KP13_03396 — 2,3-dihydro-2,3-dihydroxybenzoate dehydrogenase

Via homolog UniProt G5EGA6 Formula C₁₃H₁₀N₂O
Tanimoto 0.67
Mol. weight 210.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3126818
UniProt (similar protein)
G5EGA6
Tanimoto
0.667
Target protein
KP13_03396

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 210.24 Da
LogP (Crippen) 3.00
H-bond donors 2
H-bond acceptors 2
TPSA 41.13 Ų
Rotatable bonds 0
Aromatic rings 2 / 3
Heavy atoms 16
Fraction sp³ C 0.00
Formula C₁₃H₁₀N₂O

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 41.1
  • −1 ≤ LogP ≤ 5 3.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 210.2
  • LogP ≤ 5 3.00
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 41.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1Nc2ccccc2Nc2ccccc21
InChI 
InChI=1S/C13H10N2O/c16-13-9-5-1-2-6-10(9)14-11-7-3-4-8-12(11)15-13/h1-8,14H,(H,15,16)
InChIKey 
KVVFXAAMMFTLGN-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
ISN
Homolog
G5EGA6

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_03396.

PDB 7

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)