Ligand profile

ZINC38763

Virtual-screening candidate from ZINC.

Bound to: KP13_05149 — Lactoylglutathione lyase

Via homolog UniProt Q04760 Formula C₁₇H₁₈N₂O₃S
Tanimoto 0.80
Mol. weight 330.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC38763
UniProt (similar protein)
Q04760
Tanimoto
0.804
Target protein
KP13_05149

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 330.41 Da
LogP (Crippen) 2.99
H-bond donors 2
H-bond acceptors 4
TPSA 81.42 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 23
Fraction sp³ C 0.29
Formula C₁₇H₁₈N₂O₃S

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 81.4
  • −1 ≤ LogP ≤ 5 2.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 330.4
  • LogP ≤ 5 2.99
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 81.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChI 
InChI=1S/C17H18N2O3S/c1-22-11-8-6-10(7-9-11)16(21)19-17-14(15(18)20)12-4-2-3-5-13(12)23-17/h6-9H,2-5H2,1H3,(H2,18,20)(H,19,21)
InChIKey 
YHQZZSHOCWJMFT-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
CHEMBL1910549
Homolog
Q04760

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_05149.

PDB 16

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

Ligand PDB entry

ChEMBL 61

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)