Ligand profile

ZINC72221525

Virtual-screening candidate from ZINC.

Bound to: KP13_05055 — S-formylglutathione hydrolase

Via homolog UniProt Q2FUY3 Formula C₁₃H₁₇NO₂
Tanimoto 0.65
Mol. weight 219.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC72221525
UniProt (similar protein)
Q2FUY3
Tanimoto
0.649
Target protein
KP13_05055

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 219.28 Da
LogP (Crippen) 2.38
H-bond donors 0
H-bond acceptors 2
TPSA 29.54 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 16
Fraction sp³ C 0.46
Formula C₁₃H₁₇NO₂

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 29.5
  • −1 ≤ LogP ≤ 5 2.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 219.3
  • LogP ≤ 5 2.38
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 29.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc([C@@H]2CCCCN2C=O)cc1
InChI 
InChI=1S/C13H17NO2/c1-16-12-7-5-11(6-8-12)13-4-2-3-9-14(13)10-15/h5-8,10,13H,2-4,9H2,1H3/t13-/m0/s1
InChIKey 
IGWQSQQTTGMYDF-ZDUSSCGKSA-N

Provenance

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

Method
LigQ nearest_k
Query
6WG
Homolog
Q2FUY3

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_05055.

PDB 2

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

Ligand PDB entry

ChEMBL 4

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)