Ligand profile

ZINC1158311

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00115 — siderophore ABC transporter substrate-binding protein

Via homolog UniProt Q0P8Q4 Formula C₁₂H₁₁IN₂O₂S
Tanimoto 0.72
Mol. weight 374.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1158311
UniProt (similar protein)
Q0P8Q4
Tanimoto
0.718
Target protein
HT085_RS00115

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 374.20 Da
LogP (Crippen) 2.16
H-bond donors 1
H-bond acceptors 3
TPSA 59.06 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.08
Formula C₁₂H₁₁IN₂O₂S

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 59.1
  • −1 ≤ LogP ≤ 5 2.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 374.2
  • LogP ≤ 5 2.16
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 59.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(NCc1ccccn1)c1ccc(I)cc1
InChI 
InChI=1S/C12H11IN2O2S/c13-10-4-6-12(7-5-10)18(16,17)15-9-11-3-1-2-8-14-11/h1-8,15H,9H2
InChIKey 
RFKWRSFQMRAJOT-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
9RT
Homolog
Q0P8Q4

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00115.

PDB 10

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)