Ligand profile

ZINC5729093

Virtual-screening candidate from ZINC.

Bound to: KP13_03284 — Endonuclease 8 bifunctional protein

Via homolog UniProt P42371 Formula C₁₈H₁₂N₄OS
Tanimoto 0.51
Mol. weight 332.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5729093
UniProt (similar protein)
P42371
Tanimoto
0.514
Target protein
KP13_03284

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 332.39 Da
LogP (Crippen) 3.71
H-bond donors 2
H-bond acceptors 4
TPSA 74.43 Ų
Rotatable bonds 2
Aromatic rings 4 / 4
Heavy atoms 24
Fraction sp³ C 0.00
Formula C₁₈H₁₂N₄OS

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 74.4
  • −1 ≤ LogP ≤ 5 3.71
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 332.4
  • LogP ≤ 5 3.71
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 74.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChI 
InChI=1S/C18H12N4OS/c23-17-15-16(21-18(24)22-17)20-14(12-9-5-2-6-10-12)13(19-15)11-7-3-1-4-8-11/h1-10H,(H2,20,21,22,23,24)
InChIKey 
GSRTWXVBHGOUBU-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
KD8
Homolog
P42371

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_03284.

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)