Ligand profile

ZINC1868590

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A1WJM2 Formula C₉H₂₀O₄S₂
Tanimoto 0.55
Mol. weight 256.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1868590
UniProt (similar protein)
A1WJM2
Tanimoto
0.550
Target protein
KP13_00005

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 256.39 Da
LogP (Crippen) -0.11
H-bond donors 4
H-bond acceptors 6
TPSA 80.92 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 1.00
Formula C₉H₂₀O₄S₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 80.9
  • −1 ≤ LogP ≤ 5 -0.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 256.4
  • LogP ≤ 5 -0.11
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 80.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCSC(SCC)[C@H](O)[C@@H](O)[C@H](O)CO
InChI 
InChI=1S/C9H20O4S2/c1-3-14-9(15-4-2)8(13)7(12)6(11)5-10/h6-13H,3-5H2,1-2H3/t6-,7+,8-/m1/s1
InChIKey 
IZQLWYVNJTUXNP-GJMOJQLCSA-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)