Ligand profile

ZINC2080120662

Virtual-screening candidate from ZINC.

Bound to: KP13_05055 — S-formylglutathione hydrolase

Via homolog UniProt Q2FUY3 Formula C₁₂H₁₄N₂O₃
Tanimoto 0.63
Mol. weight 234.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2080120662
UniProt (similar protein)
Q2FUY3
Tanimoto
0.632
Target protein
KP13_05055

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 234.26 Da
LogP (Crippen) 2.28
H-bond donors 0
H-bond acceptors 3
TPSA 63.45 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 17
Fraction sp³ C 0.42
Formula C₁₂H₁₄N₂O₃

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 63.5
  • −1 ≤ LogP ≤ 5 2.28
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 234.3
  • LogP ≤ 5 2.28
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 63.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=CN1CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1
InChI 
InChI=1S/C12H14N2O3/c15-9-13-8-2-1-3-12(13)10-4-6-11(7-5-10)14(16)17/h4-7,9,12H,1-3,8H2/t12-/m1/s1
InChIKey 
HKQCLJVCANPCFN-GFCCVEGCSA-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)