Ligand profile

ZINC35685

Virtual-screening candidate from ZINC.

Bound to: KP13_05149 — Lactoylglutathione lyase

Via homolog UniProt Q04760 Formula C₁₈H₁₉NO₄S
Tanimoto 0.82
Mol. weight 345.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC35685
UniProt (similar protein)
Q04760
Tanimoto
0.822
Target protein
KP13_05149

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 345.42 Da
LogP (Crippen) 3.67
H-bond donors 1
H-bond acceptors 5
TPSA 64.63 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 24
Fraction sp³ C 0.33
Formula C₁₈H₁₉NO₄S

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 64.6
  • −1 ≤ LogP ≤ 5 3.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 345.4
  • LogP ≤ 5 3.67
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 64.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1CCCC2
InChI 
InChI=1S/C18H19NO4S/c1-22-12-9-7-11(8-10-12)16(20)19-17-15(18(21)23-2)13-5-3-4-6-14(13)24-17/h7-10H,3-6H2,1-2H3,(H,19,20)
InChIKey 
IFKQDSPIAPDDGY-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)