Ligand profile

ZINC15272438

Virtual-screening candidate from ZINC.

Bound to: KP13_32247 — Glyceraldehyde-3-phosphate dehydrogenase

Via homolog UniProt P04406 Formula C₁₅H₂₀O₅
Tanimoto 1.00
Mol. weight 280.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC15272438
UniProt (similar protein)
P04406
Tanimoto
1.000
Target protein
KP13_32247

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 280.32 Da
LogP (Crippen) 1.62
H-bond donors 1
H-bond acceptors 4
TPSA 76.13 Ų
Rotatable bonds 2
Aromatic rings 0 / 3
Heavy atoms 20
Fraction sp³ C 0.73
Formula C₁₅H₂₀O₅

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 76.1
  • −1 ≤ LogP ≤ 5 1.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 280.3
  • LogP ≤ 5 1.62
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 76.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)[C@@H]1CC[C@]2(CO2)[C@H]2C(=O)OCC(C(=O)O)=C[C@H]12
InChI 
InChI=1S/C15H20O5/c1-8(2)10-3-4-15(7-20-15)12-11(10)5-9(13(16)17)6-19-14(12)18/h5,8,10-12H,3-4,6-7H2,1-2H3,(H,16,17)/t10-,11+,12+,15-/m0/s1
InChIKey 
JESMSCGUTIEROV-YFCNSXCBSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL3585922
Homolog
P04406

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_32247.

PDB 8

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

Ligand PDB entry

ChEMBL 3

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)