Ligand profile

ZINC2048532382

Virtual-screening candidate from ZINC.

Bound to: KP13_31955 — putative glutathione peroxidase

Via homolog UniProt O70325 Formula C₂₄H₂₅N₃O₅
Tanimoto 0.61
Mol. weight 435.48 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2048532382
UniProt (similar protein)
O70325
Tanimoto
0.609
Target protein
KP13_31955

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 435.48 Da
LogP (Crippen) 2.47
H-bond donors 1
H-bond acceptors 6
TPSA 84.10 Ų
Rotatable bonds 4
Aromatic rings 3 / 5
Heavy atoms 32
Fraction sp³ C 0.33
Formula C₂₄H₂₅N₃O₅

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 84.1
  • −1 ≤ LogP ≤ 5 2.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 435.5
  • LogP ≤ 5 2.47
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 84.1
PAINS Alert

Matches PAINS filter: indol_3yl_alk(461). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1C(=O)CN(C)C
InChI 
InChI=1S/C24H25N3O5/c1-26(2)12-21(28)27-18(24(29)30-3)11-16-15-6-4-5-7-17(15)25-22(16)23(27)14-8-9-19-20(10-14)32-13-31-19/h4-10,18,23,25H,11-13H2,1-3H3/t18-,23-/m1/s1
InChIKey 
IIJCNBZONTZZSG-WZONZLPQSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL4747331
Homolog
O70325

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_31955.

PDB 3

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

Ligand PDB entry

ChEMBL 53

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)