Ligand profile

ZINC222362348

Virtual-screening candidate from ZINC.

Bound to: KP13_03284 — Endonuclease 8 bifunctional protein

Via homolog UniProt P42371 Formula C₂₀H₁₆N₄OS
Tanimoto 0.58
Mol. weight 360.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC222362348
UniProt (similar protein)
P42371
Tanimoto
0.583
Target protein
KP13_03284

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 360.44 Da
LogP (Crippen) 4.33
H-bond donors 2
H-bond acceptors 4
TPSA 74.43 Ų
Rotatable bonds 2
Aromatic rings 4 / 4
Heavy atoms 26
Fraction sp³ C 0.10
Formula C₂₀H₁₆N₄OS

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 4.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 360.4
  • LogP ≤ 5 4.33
  • 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 
Cc1ccc(-c2nc3[nH]c(=S)[nH]c(=O)c3nc2-c2ccc(C)cc2)cc1
InChI 
InChI=1S/C20H16N4OS/c1-11-3-7-13(8-4-11)15-16(14-9-5-12(2)6-10-14)22-18-17(21-15)19(25)24-20(26)23-18/h3-10H,1-2H3,(H2,22,23,24,25,26)
InChIKey 
HBJUKOYWXMGRTF-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)