Ligand profile

ZINC4726904

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P39325 Formula C₇H₁₄O₇
Tanimoto 0.95
Mol. weight 210.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4726904
UniProt (similar protein)
P39325
Tanimoto
0.955
Target protein
KP13_05551

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 210.18 Da
LogP (Crippen) -3.86
H-bond donors 6
H-bond acceptors 7
TPSA 130.61 Ų
Rotatable bonds 2
Aromatic rings 0 / 1
Heavy atoms 14
Fraction sp³ C 1.00
Formula C₇H₁₄O₇

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 130.6
  • −1 ≤ LogP ≤ 5 -3.86
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 210.2
  • LogP ≤ 5 -3.86
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 130.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC[C@@H](O)[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3+,4-,5+,6+,7-/m1/s1
InChIKey 
BGWQRWREUZVRGI-GLHUEIADSA-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)