Ligand profile

ZINC1529334

Virtual-screening candidate from ZINC.

Bound to: KP13_32246 — Streptothricin acetyltransferase

Via homolog UniProt Q08414 Formula C₆H₆O₈
Tanimoto 0.50
Mol. weight 206.11 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1529334
UniProt (similar protein)
Q08414
Tanimoto
0.500
Target protein
KP13_32246

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 206.11 Da
LogP (Crippen) -2.21
H-bond donors 4
H-bond acceptors 5
TPSA 149.20 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.33
Formula C₆H₆O₈

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 149.2
  • −1 ≤ LogP ≤ 5 -2.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 206.1
  • LogP ≤ 5 -2.21
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 149.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)C(=O)[C@@H](C(=O)O)[C@H](O)C(=O)O
InChI 
InChI=1S/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)/t1-,2-/m0/s1
InChIKey 
YILAUJBAPQXZGM-LWMBPPNESA-N

Provenance

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

Method
LigQ nearest_k
Query
TAR
Homolog
Q08414

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_32246.

PDB 1

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

Ligand PDB entry

ZINC 14

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

Compound Similarity (Tanimoto)