Ligand profile

ZINC4403098

Virtual-screening candidate from ZINC.

Bound to: KP13_05551 — Periplasmic binding protein/LacI transcriptional regulator family protein

Via homolog UniProt P39325 Formula C₈H₁₆O₈
Tanimoto 0.63
Mol. weight 240.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4403098
UniProt (similar protein)
P39325
Tanimoto
0.630
Target protein
KP13_05551

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 240.21 Da
LogP (Crippen) -4.50
H-bond donors 7
H-bond acceptors 8
TPSA 150.84 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 16
Fraction sp³ C 1.00
Formula C₈H₁₆O₈

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 150.8
  • −1 ≤ LogP ≤ 5 -4.50
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 240.2
  • LogP ≤ 5 -4.50
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 150.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC[C@H](O)[C@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C8H16O8/c9-1-2(10)3(11)7-5(13)4(12)6(14)8(15)16-7/h2-15H,1H2/t2-,3-,4-,5+,6-,7+,8+/m0/s1
InChIKey 
BIYJBQHXBNFTFX-BXAXMWITSA-N

Provenance

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

Method
LigQ nearest_k
Query
GZL
Homolog
P39325

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_05551.

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)