Ligand profile

ZINC14696227

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q0P8Q4 Formula C₁₀H₁₁NO₅
Tanimoto 0.79
Mol. weight 225.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC14696227
UniProt (similar protein)
Q0P8Q4
Tanimoto
0.788
Target protein
HT085_RS00115

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 225.20 Da
LogP (Crippen) -0.43
H-bond donors 4
H-bond acceptors 4
TPSA 106.86 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.20
Formula C₁₀H₁₁NO₅

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 106.9
  • −1 ≤ LogP ≤ 5 -0.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 225.2
  • LogP ≤ 5 -0.43
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 106.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(N[C@H](CO)C(=O)O)c1ccccc1O
InChI 
InChI=1S/C10H11NO5/c12-5-7(10(15)16)11-9(14)6-3-1-2-4-8(6)13/h1-4,7,12-13H,5H2,(H,11,14)(H,15,16)/t7-/m1/s1
InChIKey 
SAEFXOJAEDXDBM-SSDOTTSWSA-N

Provenance

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

Method
LigQ nearest_k
Query
DBS
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)