Ligand profile

ZINC100028164

Virtual-screening candidate from ZINC.

Bound to: KP13_04437 — S-(hydroxymethyl)glutathione dehydrogenase

Via homolog UniProt P00328 Formula C₂₄H₄₀O₅
Tanimoto 1.00
Mol. weight 408.58 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100028164
UniProt (similar protein)
P00328
Tanimoto
1.000
Target protein
KP13_04437

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 408.58 Da
LogP (Crippen) 3.45
H-bond donors 4
H-bond acceptors 4
TPSA 97.99 Ų
Rotatable bonds 4
Aromatic rings 0 / 4
Heavy atoms 29
Fraction sp³ C 0.96
Formula C₂₄H₄₀O₅

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 98.0
  • −1 ≤ LogP ≤ 5 3.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 408.6
  • LogP ≤ 5 3.45
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 98.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O
InChI 
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16+,17-,18-,19+,20+,22-,23-,24+/m0/s1
InChIKey 
BHQCQFFYRZLCQQ-HMDNFEGGSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHD
Homolog
P00328

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_04437.

PDB 27

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

Ligand PDB entry

ChEMBL 16

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)