Ligand profile

KZ5

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

Bound to: KP13_03022 — Histidine ammonia-lyase

Via homolog PDB 6s7q UniProt M2BPW8 Formula C₈H₁₃N₃O₅S
Mol. weight 263.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
KZ5
PDB
6s7q
UniProt (similar protein)
M2BPW8
Target protein
KP13_03022

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 263.27 Da
LogP (Crippen) -0.79
H-bond donors 3
H-bond acceptors 5
TPSA 123.59 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.50
Formula C₈H₁₃N₃O₅S

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 123.6
  • −1 ≤ LogP ≤ 5 -0.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 263.3
  • LogP ≤ 5 -0.79
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 123.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)[C@@H](Cc1c[nH]c(n1)S(=O)(=O)O)C(=O)O
InChI 
InChI=1S/C8H13N3O5S/c1-11(2)6(7(12)13)3-5-4-9-8(10-5)17(14,15)16/h4,6H,3H2,1-2H3,(H,9,10)(H,12,13)(H,14,15,16)/t6-/m0/s1
InChIKey 
OQJDKDQHBPCLDD-LURJTMIESA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00221

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_03022.

PDB 8

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)