Ligand profile

ZINC895332

Virtual-screening candidate from ZINC.

Bound to: KP13_02480 — HTH-type transcriptional regulator

Via homolog UniProt P77245 Formula C₈H₁₅NO₆
Tanimoto 0.62
Mol. weight 221.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC895332
UniProt (similar protein)
P77245
Tanimoto
0.615
Target protein
KP13_02480

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 221.21 Da
LogP (Crippen) -3.08
H-bond donors 5
H-bond acceptors 6
TPSA 119.25 Ų
Rotatable bonds 2
Aromatic rings 0 / 1
Heavy atoms 15
Fraction sp³ C 0.88
Formula C₈H₁₅NO₆

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 119.3
  • −1 ≤ LogP ≤ 5 -3.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 221.2
  • LogP ≤ 5 -3.08
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 119.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@H](O)[C@H]1O
InChI 
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8-/m0/s1
InChIKey 
OVRNDRQMDRJTHS-BJNUKLAGSA-N

Provenance

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

Method
LigQ nearest_k
Query
4QY
Homolog
P77245

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_02480.

PDB 3

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)