Ligand profile

FZT

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_04211 — Seryl-tRNA synthetase

Via homolog PDB 6hhy UniProt A6T6Z0 Formula C₁₃H₂₀N₄O₁₀S
Mol. weight 424.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FZT
PDB
6hhy
UniProt (similar protein)
A6T6Z0
Target protein
KP13_04211

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 424.39 Da
LogP (Crippen) -5.14
H-bond donors 5
H-bond acceptors 13
TPSA 212.41 Ų
Rotatable bonds 7
Aromatic rings 1 / 2
Heavy atoms 28
Fraction sp³ C 0.62
Formula C₁₃H₂₀N₄O₁₀S

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 212.4
  • −1 ≤ LogP ≤ 5 -5.14
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 424.4
  • LogP ≤ 5 -5.14
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 212.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1C(=O)C=CN(C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COS(=O)(=O)NC(=O)[C@H](CO)N)O)O
InChI 
InChI=1S/C13H20N4O10S/c1-16-8(19)2-3-17(13(16)23)12-10(21)9(20)7(27-12)5-26-28(24,25)15-11(22)6(14)4-18/h2-3,6-7,9-10,12,18,20-21H,4-5,14H2,1H3,(H,15,22)/t6-,7+,9+,10+,12+/m0/s1
InChIKey 
FDYLXUQGMZNPQQ-IXKMEIRJSA-N

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF00587

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_04211.

PDB 3

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 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)