Ligand profile

ZINC5159740

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9RUB5 Formula C₁₄H₁₉N₄O₂S⁺
Tanimoto 0.69
Mol. weight 307.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5159740
UniProt (similar protein)
Q9RUB5
Tanimoto
0.690
Target protein
HT085_RS00175

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 307.40 Da
LogP (Crippen) 1.18
H-bond donors 1
H-bond acceptors 6
TPSA 81.98 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.43
Formula C₁₄H₁₉N₄O₂S⁺

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 1.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 307.4
  • LogP ≤ 5 1.18
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 82.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)OCCc1sc[n+](Cc2cnc(C)nc2N)c1C
InChI 
InChI=1S/C14H19N4O2S/c1-9-13(4-5-20-11(3)19)21-8-18(9)7-12-6-16-10(2)17-14(12)15/h6,8H,4-5,7H2,1-3H3,(H2,15,16,17)/q+1
InChIKey 
PDUYVBMLHXYKCF-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)