Ligand profile

ZINC225578209

Virtual-screening candidate from ZINC.

Bound to: KP13_09841 — ADP compounds hydrolase nudE

Via homolog UniProt Q9UKK9 Formula C₈H₁₁N₃O₂S
Tanimoto 1.00
Mol. weight 213.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC225578209
UniProt (similar protein)
Q9UKK9
Tanimoto
1.000
Target protein
KP13_09841

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 213.26 Da
LogP (Crippen) 0.90
H-bond donors 1
H-bond acceptors 5
TPSA 64.11 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 14
Fraction sp³ C 0.62
Formula C₈H₁₁N₃O₂S

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 64.1
  • −1 ≤ LogP ≤ 5 0.90
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 213.3
  • LogP ≤ 5 0.90
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 64.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H]1CCO[C@H]1C(=O)Nc1cnns1
InChI 
InChI=1S/C8H11N3O2S/c1-5-2-3-13-7(5)8(12)10-6-4-9-11-14-6/h4-5,7H,2-3H2,1H3,(H,10,12)/t5-,7+/m0/s1
InChIKey 
OAYBAYPFIGUPDE-CAHLUQPWSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
K04
Homolog
Q9UKK9

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_09841.

PDB 54

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

Ligand PDB entry

ChEMBL 5

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)