Ligand profile

ZINC15721440

Virtual-screening candidate from ZINC.

Bound to: KP13_05055 — S-formylglutathione hydrolase

Via homolog UniProt Q9GJT2 Formula C₂₁H₃₄N₄O₈
Tanimoto 0.64
Mol. weight 470.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC15721440
UniProt (similar protein)
Q9GJT2
Tanimoto
0.636
Target protein
KP13_05055

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 470.52 Da
LogP (Crippen) -0.83
H-bond donors 4
H-bond acceptors 7
TPSA 171.21 Ų
Rotatable bonds 11
Aromatic rings 0 / 1
Heavy atoms 33
Fraction sp³ C 0.71
Formula C₂₁H₃₄N₄O₈

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 171.2
  • −1 ≤ LogP ≤ 5 -0.83
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 470.5
  • LogP ≤ 5 -0.83
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 171.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChI 
InChI=1S/C21H34N4O8/c1-11(2)17(21(31)32)24-19(29)14-7-6-10-25(14)20(30)13(4)23-18(28)12(3)22-15(26)8-9-16(27)33-5/h11-14,17H,6-10H2,1-5H3,(H,22,26)(H,23,28)(H,24,29)(H,31,32)/t12-,13-,14-,17-/m0/s1
InChIKey 
XSYKVGBBBLUSAQ-WSMBLCCSSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL160446
Homolog
Q9GJT2

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_05055.

PDB 2

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

Ligand PDB entry

ChEMBL 4

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)