Ligand profile

ZINC215968963

Virtual-screening candidate from ZINC.

Bound to: KP13_00005 — D-ribose-binding periplasmic protein

Via homolog UniProt A1WJM2 Formula C₁₄H₃₂N₂O₁₀
Tanimoto 0.58
Mol. weight 388.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC215968963
UniProt (similar protein)
A1WJM2
Tanimoto
0.579
Target protein
KP13_00005

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 388.41 Da
LogP (Crippen) -6.96
H-bond donors 12
H-bond acceptors 12
TPSA 226.36 Ų
Rotatable bonds 15
Aromatic rings 0 / 0
Heavy atoms 26
Fraction sp³ C 1.00
Formula C₁₄H₃₂N₂O₁₀

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 226.4
  • −1 ≤ LogP ≤ 5 -6.96
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 388.4
  • LogP ≤ 5 -6.96
  • H-bond donors ≤ 5 12
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 226.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CNCCNC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO
InChI 
InChI=1S/C14H32N2O10/c17-5-9(21)13(25)11(23)7(19)3-15-1-2-16-4-8(20)12(24)14(26)10(22)6-18/h7-26H,1-6H2/t7-,8+,9-,10-,11-,12+,13-,14-/m0/s1
InChIKey 
SEQUYHNFILCATB-SSMUZJHLSA-N

Provenance

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

Method
LigQ nearest_k
Query
TLZ
Homolog
A1WJM2

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_00005.

PDB 2

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)