Ligand profile

ZINC4095690

Virtual-screening candidate from ZINC.

Bound to: KP13_00003 — Ribose operon repressor

Via homolog UniProt Q8E283 Formula C₁₀H₁₈O₉
Tanimoto 0.58
Mol. weight 282.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4095690
UniProt (similar protein)
Q8E283
Tanimoto
0.577
Target protein
KP13_00003

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 282.25 Da
LogP (Crippen) -4.12
H-bond donors 6
H-bond acceptors 9
TPSA 149.07 Ų
Rotatable bonds 2
Aromatic rings 0 / 2
Heavy atoms 19
Fraction sp³ C 1.00
Formula C₁₀H₁₈O₉

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 149.1
  • −1 ≤ LogP ≤ 5 -4.12
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 282.2
  • LogP ≤ 5 -4.12
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 149.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O[C@H]1[C@H](O)CO[C@@H](O[C@@H]2CO[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChI 
InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9+,10+/m1/s1
InChIKey 
LGQKSQQRKHFMLI-NGIDVMRBSA-N

Provenance

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

Method
LigQ nearest_k
Query
RIP
Homolog
Q8E283

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_00003.

PDB 6

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

Ligand PDB entry

ZINC 36

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

Compound Similarity (Tanimoto)