Ligand profile

ZINC142862208

Virtual-screening candidate from ZINC.

Bound to: KP13_02494 — 5-carboxymethyl-2-hydroxymuconate semialdehyde dehydrogenase

Via homolog UniProt P47895 Formula C₁₉H₁₄N₂
Tanimoto 1.00
Mol. weight 270.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC142862208
UniProt (similar protein)
P47895
Tanimoto
1.000
Target protein
KP13_02494

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 270.34 Da
LogP (Crippen) 4.67
H-bond donors 0
H-bond acceptors 2
TPSA 17.30 Ų
Rotatable bonds 2
Aromatic rings 4 / 4
Heavy atoms 21
Fraction sp³ C 0.00
Formula C₁₉H₁₄N₂

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 17.3
  • −1 ≤ LogP ≤ 5 4.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 270.3
  • LogP ≤ 5 4.67
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 17.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1
InChI 
InChI=1S/C19H14N2/c1-3-7-15(8-4-1)17-11-12-19-20-18(14-21(19)13-17)16-9-5-2-6-10-16/h1-14H
InChIKey 
LETMYYZWCFHZLY-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
KXT
Homolog
P47895

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_02494.

PDB 15

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

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)