Ligand profile

ZINC3209500

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00175 — 1-deoxy-D-xylulose-5-phosphate synthase

Via homolog UniProt Q9RUB5 Formula C₁₉H₂₁N₄O₂S⁺
Tanimoto 0.62
Mol. weight 369.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3209500
UniProt (similar protein)
Q9RUB5
Tanimoto
0.625
Target protein
HT085_RS00175

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 369.47 Da
LogP (Crippen) 2.47
H-bond donors 1
H-bond acceptors 6
TPSA 81.98 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.26
Formula C₁₉H₂₁N₄O₂S⁺

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 82.0
  • −1 ≤ LogP ≤ 5 2.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 369.5
  • LogP ≤ 5 2.47
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 82.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ncc(C[n+]2csc(CCOC(=O)c3ccccc3)c2C)c(N)n1
InChI 
InChI=1S/C19H21N4O2S/c1-13-17(8-9-25-19(24)15-6-4-3-5-7-15)26-12-23(13)11-16-10-21-14(2)22-18(16)20/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)/q+1
InChIKey 
GNYVAYJQLIFKQR-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
CHEMBL2104121
Homolog
Q9RUB5

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_RS00175.

PDB 10

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 30

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)