Ligand profile

ZINC72217633

Virtual-screening candidate from ZINC.

Bound to: KP13_05055 — S-formylglutathione hydrolase

Via homolog UniProt Q2FUY3 Formula C₁₇H₁₈N₂OS
Tanimoto 0.60
Mol. weight 298.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC72217633
UniProt (similar protein)
Q2FUY3
Tanimoto
0.605
Target protein
KP13_05055

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 298.41 Da
LogP (Crippen) 3.92
H-bond donors 0
H-bond acceptors 3
TPSA 33.20 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 21
Fraction sp³ C 0.29
Formula C₁₇H₁₈N₂OS

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 33.2
  • −1 ≤ LogP ≤ 5 3.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 298.4
  • LogP ≤ 5 3.92
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 33.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=CN1CCCC[C@H]1c1ccc(Sc2ccccc2)nc1
InChI 
InChI=1S/C17H18N2OS/c20-13-19-11-5-4-8-16(19)14-9-10-17(18-12-14)21-15-6-2-1-3-7-15/h1-3,6-7,9-10,12-13,16H,4-5,8,11H2/t16-/m0/s1
InChIKey 
TWVJBOUBEXYDKK-INIZCTEOSA-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)