Ligand profile

ZINC98008410

Virtual-screening candidate from ZINC.

Bound to: KP13_04902 — TonB-dependent siderophore receptor

Via homolog UniProt P17315 Formula C₁₁H₂₄O₂S
Tanimoto 0.83
Mol. weight 220.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC98008410
UniProt (similar protein)
P17315
Tanimoto
0.826
Target protein
KP13_04902

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 220.38 Da
LogP (Crippen) 2.48
H-bond donors 1
H-bond acceptors 2
TPSA 37.30 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 1.00
Formula C₁₁H₂₄O₂S

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 37.3
  • −1 ≤ LogP ≤ 5 2.48
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 220.4
  • LogP ≤ 5 2.48
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC[S@@](=O)CCCO
InChI 
InChI=1S/C11H24O2S/c1-2-3-4-5-6-7-10-14(13)11-8-9-12/h12H,2-11H2,1H3/t14-/m1/s1
InChIKey 
MBWCEVJTUZHUBM-CQSZACIVSA-N

Provenance

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

Method
LigQ nearest_k
Query
OES
Homolog
P17315

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_04902.

PDB 9

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)